CAS No.1195765-45-7,N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1195765-45-7
Name:	N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
Article Data:	12

Formula:	C₂₃H₂₀F₃N₅O₂S₂
Molecular Weight:	519.571
Synonyms:	N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;
EINECS:	689-166-9
Density:	1.444 g/cm³
Boiling Point:	653.726 °C at 760 mmHg
Flash Point:	349.161 °C
PSA:	148.21000
LogP:	6.44880

Synthetic route

: 1195768-23-0
N-{3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1 ,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
With ammonium hydroxide In water at 20 - 103℃; Product distribution / selectivity; sealed tube;	88%
With ammonium hydroxide at 98 - 103℃; for 2h; Sealed tube;	88%
With ammonium hydroxide at 20 - 103℃; Reagent/catalyst; Autoclave;	88%

: 60230-37-7
2,6-difluorobenzene-1-sulfonamide

: 4-(4-(3-bromo-2-fluorophenyl)-2-(tert-butyl)thiazol-5-yl)pyrimidin-2-amine

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
With (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N',N'-tetramethylguanidine In dimethyl sulfoxide at 55℃; for 40h; Inert atmosphere; Glovebox; Irradiation;	57%

: 60230-36-6
2,6-difluorobenzene-1-sulfonyl chloride

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: pyridine / dichloromethane / 15 - 25 °C 2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C 3.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 3.2: 2.5 h / 10 - 75 °C 4.1: ammonium hydroxide / water / 20 - 103 °C / sealed tube View Scheme
Multi-step reaction with 4 steps 1.1: pyridine / dichloromethane / 15 - 25 °C 2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C 3.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 3.2: 2.5 h / 10 - 75 °C 4.1: ammonium hydroxide / 2 h / 98 - 103 °C / Sealed tube View Scheme
Multi-step reaction with 5 steps 1: pyridine / dichloromethane / 15 - 25 °C 2: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C 3: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 4: ethyl acetate; N,N-dimethyl acetamide / 10 - 75 °C 5: ammonium hydroxide / 20 - 103 °C / Autoclave View Scheme

: 1195768-18-3
methyl 3-amino-2-fluoro-benzoate

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: pyridine / dichloromethane / 15 - 25 °C 2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C 3.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 3.2: 2.5 h / 10 - 75 °C 4.1: ammonium hydroxide / water / 20 - 103 °C / sealed tube View Scheme
Multi-step reaction with 6 steps 1: pyridine / dichloromethane / 20 °C 2: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 3: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C 4: N,N-dimethyl acetamide / 20 - 60 °C 5: N,N-dimethyl acetamide / 60 - 80 °C 6: ammonia / methanol / 24 h / 90 °C / Sealed tube View Scheme
Multi-step reaction with 4 steps 1.1: pyridine / dichloromethane / 15 - 25 °C 2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C 3.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 3.2: 2.5 h / 10 - 75 °C 4.1: ammonium hydroxide / 2 h / 98 - 103 °C / Sealed tube View Scheme

: 1195768-19-4
3-(2,6-difluorobenzenesulfonamido)-2-fluorobenzoic acid methyl ester

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C 2.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 2.2: 2.5 h / 10 - 75 °C 3.1: ammonium hydroxide / water / 20 - 103 °C / sealed tube View Scheme
Multi-step reaction with 5 steps 1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 2: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C 3: N,N-dimethyl acetamide / 20 - 60 °C 4: N,N-dimethyl acetamide / 60 - 80 °C 5: ammonia / methanol / 24 h / 90 °C / Sealed tube View Scheme
Multi-step reaction with 3 steps 1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C 2.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 2.2: 2.5 h / 10 - 75 °C 3.1: ammonium hydroxide / 2 h / 98 - 103 °C / Sealed tube View Scheme

: 1042055-86-6
methyl 3-((tert-butoxycarbonyl)amino)-2-fluorobenzoate

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 2: pyridine / dichloromethane / 20 °C 3: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 4: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C 5: N,N-dimethyl acetamide / 20 - 60 °C 6: N,N-dimethyl acetamide / 60 - 80 °C 7: ammonia / methanol / 24 h / 90 °C / Sealed tube View Scheme

Yield

Multi-step reaction with 7 steps
1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C
2: pyridine / dichloromethane / 20 °C
3: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
4: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
5: N,N-dimethyl acetamide / 20 - 60 °C
6: N,N-dimethyl acetamide / 60 - 80 °C
7: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme

: 1195768-20-7
N-(3-(2-(2-chloropyrimidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C 2: N,N-dimethyl acetamide / 20 - 60 °C 3: N,N-dimethyl acetamide / 60 - 80 °C 4: ammonia / methanol / 24 h / 90 °C / Sealed tube View Scheme
Multi-step reaction with 2 steps 1.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 1.2: 2.5 h / 10 - 75 °C 2.1: ammonium hydroxide / 2 h / 98 - 103 °C / Sealed tube View Scheme
Multi-step reaction with 3 steps 1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C 2: ethyl acetate; N,N-dimethyl acetamide / 10 - 75 °C 3: ammonium hydroxide / 20 - 103 °C / Autoclave View Scheme

: N-(3-(2-bromo-2-(2-chloropyrimidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N,N-dimethyl acetamide / 20 - 60 °C 2: N,N-dimethyl acetamide / 60 - 80 °C 3: ammonia / methanol / 24 h / 90 °C / Sealed tube View Scheme
Multi-step reaction with 2 steps 1: ethyl acetate; N,N-dimethyl acetamide / 10 - 75 °C 2: ammonium hydroxide / 20 - 103 °C / Autoclave View Scheme

: 206551-41-9
2-fluoro-3-bromobenzoic acid methyl ester

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; caesium carbonate / 90 °C / Sealed tube; Inert atmosphere 2: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 3: pyridine / dichloromethane / 20 °C 4: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 5: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C 6: N,N-dimethyl acetamide / 20 - 60 °C 7: N,N-dimethyl acetamide / 60 - 80 °C 8: ammonia / methanol / 24 h / 90 °C / Sealed tube View Scheme
Multi-step reaction with 4 steps 1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 20 °C 2.1: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C 2.2: 2 h / 120 °C 3.1: ammonium hydroxide / 1,4-dioxane / 24 h / 90 °C / Sealed tube 4.1: (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N',N'-tetramethylguanidine / dimethyl sulfoxide / 40 h / 55 °C / Inert atmosphere; Glovebox; Irradiation View Scheme

Yield

Multi-step reaction with 8 steps
1: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; caesium carbonate / 90 °C / Sealed tube; Inert atmosphere
2: trifluoroacetic acid / dichloromethane / 1 h / 20 °C
3: pyridine / dichloromethane / 20 °C
4: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
5: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
6: N,N-dimethyl acetamide / 20 - 60 °C
7: N,N-dimethyl acetamide / 60 - 80 °C
8: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme

Multi-step reaction with 4 steps
1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 20 °C
2.1: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
2.2: 2 h / 120 °C
3.1: ammonium hydroxide / 1,4-dioxane / 24 h / 90 °C / Sealed tube
4.1: (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N',N'-tetramethylguanidine / dimethyl sulfoxide / 40 h / 55 °C / Inert atmosphere; Glovebox; Irradiation
View Scheme

: 161957-56-8
3-bromo-2-fluorobenzoic acid

: 1195765-45-7
dabrafenib

Conditions

Conditions	Yield
Multi-step reaction with 9 steps 1: sulfuric acid / 1 h / Reflux 2: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; caesium carbonate / 90 °C / Sealed tube; Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 4: pyridine / dichloromethane / 20 °C 5: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 6: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C 7: N,N-dimethyl acetamide / 20 - 60 °C 8: N,N-dimethyl acetamide / 60 - 80 °C 9: ammonia / methanol / 24 h / 90 °C / Sealed tube View Scheme

Yield

Multi-step reaction with 9 steps
1: sulfuric acid / 1 h / Reflux
2: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; caesium carbonate / 90 °C / Sealed tube; Inert atmosphere
3: trifluoroacetic acid / dichloromethane / 1 h / 20 °C
4: pyridine / dichloromethane / 20 °C
5: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
6: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
7: N,N-dimethyl acetamide / 20 - 60 °C
8: N,N-dimethyl acetamide / 60 - 80 °C
9: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme

Raw Materials

Downstream Products

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Specification

The Dabrafenib, with the CAS registry number 1195765-45-7, is also known as N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide. This chemical's molecular formula is C₂₃H₂₀F₃N₅O₂S₂ and molecular weight is 519.56. What's more, its systematic name is N-[3-[5-(2-Aminopyrimidin-4-yl)-2-tert-butyl-thiazol-4-yl]-2-fluoro-phenyl]-2,6-difluoro-benzenesulfonamide.

Physical properties of Dabrafenib are: (1)ACD/LogP: 2.944; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 93.21; (6)ACD/BCF (pH 7.4): 13.09; (7)ACD/KOC (pH 5.5): 871.91; (8)ACD/KOC (pH 7.4): 122.45; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 147.48 Å²; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 127.358 cm³; (15)Molar Volume: 359.868 cm³; (16)Polarizability: 50.489×10^-24cm³; (17)Surface Tension: 61.008 dyne/cm; (18)Density: 1.444 g/cm³; (19)Flash Point: 349.161 °C; (20)Enthalpy of Vaporization: 96.299 kJ/mol; (21)Boiling Point: 653.726 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F
(2)Std. InChI: InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
(3)Std. InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N