CAS No.1197160-78-3,PF-05212384 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1197160-78-3
Name:	PF-05212384
Article Data:	7

Formula:	C₃₂H₄₁N₉O₄
Molecular Weight:	615.735
Synonyms:	N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea;
Density:	1.364 g/cm³
Solubility:	soluble in DMSO
PSA:	128.29000
LogP:	3.23590

Synthetic route

: 50533-97-6
dimethyl-piperidin-4-yl-amine

: 1197160-66-9
4-(3-(4-(4,6-bismorpholine-1,3,5-triazin-2-yl)phenyl)ureido)benzoic acid

: 1197160-78-3
PKI-587

Conditions

Conditions	Yield
Stage #1: 4-(3-(4-(4,6-bismorpholine-1,3,5-triazin-2-yl)phenyl)ureido)benzoic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran at 50℃; for 2h; Stage #2: dimethyl-piperidin-4-yl-amine In tetrahydrofuran at 53℃; for 16h; Product distribution / selectivity;	88%
Stage #1: 4-(3-(4-(4,6-bismorpholine-1,3,5-triazin-2-yl)phenyl)ureido)benzoic acid With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 20℃; Stage #2: dimethyl-piperidin-4-yl-amine In 1-methyl-pyrrolidin-2-one at 20℃;	52%

: 50534-08-2
(4-aminophenyl)(4-(dimethylamino)piperidin-1-yl)methanone

: phenyl (4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)carbamate

: 1197160-78-3
PKI-587

Conditions

Conditions	Yield
In dimethyl sulfoxide at 65℃; for 3h; Green chemistry;	88%
In N,N-dimethyl-formamide at 90℃; for 12h;	16.3%

: 50534-08-2
(4-aminophenyl)(4-(dimethylamino)piperidin-1-yl)methanone

: 1197159-91-3
4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline

: 1885-14-9
phenyl chloroformate

: 1197160-78-3
PKI-587

Conditions

Conditions	Yield
Stage #1: 4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline; phenyl chloroformate With pyridine In N,N-dimethyl-formamide at 5 - 20℃; Stage #2: (4-aminophenyl)(4-(dimethylamino)piperidin-1-yl)methanone In N,N-dimethyl-formamide at 90℃; for 12h;	17.8%

...Expand

: 619-72-7
4-nitrobenzonitrile

: 1197160-78-3
PKI-587

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: potassium hydroxide / ethanol / 3 h / 78 °C / Green chemistry 2.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 65 °C / Inert atmosphere; Green chemistry 3.1: hydrogen / tetrahydrofuran / 12 h / 20 °C / Green chemistry 4.1: pyridine / dichloromethane / 5 °C / Green chemistry 4.2: 2 h / 5 °C / Green chemistry 5.1: dimethyl sulfoxide / 3 h / 65 °C / Green chemistry View Scheme
Multi-step reaction with 4 steps 1.1: potassium hydroxide / 2-methoxy-ethanol / 4 h / 90 °C 2.1: sodium hydride / N,N-dimethyl acetamide / 0.17 h / 55 - 60 °C / Inert atmosphere 2.2: 4.5 h / Inert atmosphere 3.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C 4.1: pyridine / N,N-dimethyl-formamide / 5 - 20 °C 4.2: 12 h / 90 °C View Scheme
Multi-step reaction with 5 steps 1.1: potassium hydroxide / 2-methoxy-ethanol / 4 h / 90 °C 2.1: sodium hydride / N,N-dimethyl acetamide / 0.17 h / 55 - 60 °C / Inert atmosphere 2.2: 4.5 h / Inert atmosphere 3.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C 4.1: pyridine / N,N-dimethyl-formamide / 2 h / 5 - 20 °C 5.1: N,N-dimethyl-formamide / 12 h / 90 °C View Scheme

: 29366-73-2
2,4-diamino-6-(4-nitrophenyl)-1,3,5-triazine

: 1197160-78-3
PKI-587

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 65 °C / Inert atmosphere; Green chemistry 2.1: hydrogen / tetrahydrofuran / 12 h / 20 °C / Green chemistry 3.1: pyridine / dichloromethane / 5 °C / Green chemistry 3.2: 2 h / 5 °C / Green chemistry 4.1: dimethyl sulfoxide / 3 h / 65 °C / Green chemistry View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl acetamide / 0.17 h / 55 - 60 °C / Inert atmosphere 1.2: 4.5 h / Inert atmosphere 2.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C 3.1: pyridine / N,N-dimethyl-formamide / 5 - 20 °C 3.2: 12 h / 90 °C View Scheme
Multi-step reaction with 4 steps 1.1: sodium hydride / N,N-dimethyl acetamide / 0.17 h / 55 - 60 °C / Inert atmosphere 1.2: 4.5 h / Inert atmosphere 2.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C 3.1: pyridine / N,N-dimethyl-formamide / 2 h / 5 - 20 °C 4.1: N,N-dimethyl-formamide / 12 h / 90 °C View Scheme

: 4,4'-(6-(4-nitrophenyl)-1,3,5-triazine-2,4-diyl)dimorpholine

: 1197160-78-3
PKI-587

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: hydrogen / tetrahydrofuran / 12 h / 20 °C / Green chemistry 2.1: pyridine / dichloromethane / 5 °C / Green chemistry 2.2: 2 h / 5 °C / Green chemistry 3.1: dimethyl sulfoxide / 3 h / 65 °C / Green chemistry View Scheme
Multi-step reaction with 2 steps 1.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C 2.1: pyridine / N,N-dimethyl-formamide / 5 - 20 °C 2.2: 12 h / 90 °C View Scheme
Multi-step reaction with 3 steps 1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C 2: pyridine / N,N-dimethyl-formamide / 2 h / 5 - 20 °C 3: N,N-dimethyl-formamide / 12 h / 90 °C View Scheme

: 79-33-4
L-Lactic acid

: 1197160-78-3
PKI-587

: 1-(4-((4-(dimethylamino)piperidin-1-yl)carbonyl)phenyl)-3-(4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl)urea L-lactate

Conditions

Conditions	Yield
In ethyl acetate; N,N-dimethyl-formamide at 23℃; for 24h; Temperature;

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Specification

The systematic name of N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl]urea. With the CAS registry number 1197160-78-3, it is also named as PKI-587. Besides, this chemical is a potent and selective dual PI3K/mTOR inhibitor in clinical trials. The product is soluble in DMSO which should be stored at -20 °C. In addition, its molecular formula is C₃₂H₄₁N₉O₄ and molecular weight is 615.30.

The other characteristics of N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea can be summarized as: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): ; (4)ACD/LogD (pH 7.4): 1.083; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.566; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 16.17; (9)H bond acceptors: 13; (10)H bond donors: 2; (11)Freely Rotating Bonds: 7; (12)Polar Surface Area: 128.29 Å²; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 168.667 cm³; (15)Molar Volume: 451.548 cm³; (16)Polarizability: 66.865×10^-24cm³; (17)Surface Tension: 76.255 dyne/cm; (18)Density: 1.364 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES:CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6
(2)InChI:InChI=1/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
(3)InChIKey:DWZAEMINVBZMHQ-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
(5)Std. InChIKey:DWZAEMINVBZMHQ-UHFFFAOYSA-N