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N-Methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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Name

N-Methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

 EINECS N/A
CAS No. 477600-74-1 Density 1.198 g/cm3
PSA 56.84000 LogP 1.72090
Solubility N/A Melting Point N/A
Formula C13H19N5 Boiling Point N/A
Molecular Weight 245.327 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 477600-74-1 (N-methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine) Hazard Symbols N/A
Synonyms

1H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]- (9CI);(3R,4R)-Methyl{(4-methylpiperidin-3-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)}amine;

Article Data 38

N-Methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Synthetic route

(3R,4R)-(1-benzyl-4-methylpiperidin-3-yl)-2-chloro-N-methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amine

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
With hydrogenchloride; palladium 10% on activated carbon; hydrogen In water at 65 - 75℃; under 1551.49 Torr; for 3h; Inert atmosphere;96%
With triethylsilane; 5%-palladium/activated carbon; acetic acid In methanol at 30℃; for 0.166667h;93.1%
With 10 wt% Pd(OH)2 on carbon; hydrazine hydrate; acetic acid In ethanol at 70 - 75℃; for 2h; Reagent/catalyst;75.8%
1450663-24-7

(3R,4R)-tert-butyl 4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
With zinc dibromide In dichloromethane for 12h;95%

((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-(7H-pyrrolo[2,3-d]pyrimidine-4-yl)amine

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
With palladium 10% on activated carbon; 20% palladium hydroxide-activated charcoal; hydrogen In methanol at 45℃; under 6000.6 Torr;93%
With 20% palladium hydroxide-activated charcoal; ammonium formate In methanol at 60℃; for 6h; Solvent; Reagent/catalyst; Temperature; Inert atmosphere;93.3%
With 20% palladium hydroxide-activated charcoal; hydrogen; acetic acid In methanol; water at 50℃; under 3000.3 - 4500.45 Torr; for 12h;92.38%

C20H25N5*CH2O2

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
With potassium carbonate In dichloromethane; water at 20℃; for 1h;91%

C27H31N5

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen In ethanol at 60 - 70℃;85%

3-(3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidine-4-(yl)amino)piperidin-1-yl)-3-oxopropionic acid

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
With sulfuric acid at 90℃;28.9%
24211-54-9

(S)-5-hydroxypiperidin-2-one

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1.1: 1H-imidazole / 24.5 h / 5 - 20 °C
2.1: 1,4-diaza-bicyclo[2.2.2]octane; n-butyllithium / tetrahydrofuran / 1 h / -78 °C
2.2: 2 h
3.1: n-butyllithium; hexamethyldisilazan / tetrahydrofuran; hexane / 0.5 h / -78 °C
3.2: 2 h / -78 °C
4.1: magnesium / diethyl ether
4.2: 0.25 h / -20 °C
4.3: 2 h / 20 °C
5.1: lithium aluminium tetrahydride / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere
6.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 °C
7.1: di-isopropyl azodicarboxylate; triphenylphosphine / 1,4-dioxane / 2 h / 100 °C
8.1: zinc dibromide / dichloromethane / 12 h
View Scheme
176966-76-0

(5S)-5-tert-butyldiphenylsilyloxy-piperidine-2-one

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: 1,4-diaza-bicyclo[2.2.2]octane; n-butyllithium / tetrahydrofuran / 1 h / -78 °C
1.2: 2 h
2.1: n-butyllithium; hexamethyldisilazan / tetrahydrofuran; hexane / 0.5 h / -78 °C
2.2: 2 h / -78 °C
3.1: magnesium / diethyl ether
3.2: 0.25 h / -20 °C
3.3: 2 h / 20 °C
4.1: lithium aluminium tetrahydride / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere
5.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 °C
6.1: di-isopropyl azodicarboxylate; triphenylphosphine / 1,4-dioxane / 2 h / 100 °C
7.1: zinc dibromide / dichloromethane / 12 h
View Scheme
1500-85-2

7-deazaadenine

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: water; acetonitrile / 0.25 h / 20 °C
1.2: 1 h
2.1: di-isopropyl azodicarboxylate; triphenylphosphine / 1,4-dioxane / 2 h / 100 °C
3.1: zinc dibromide / dichloromethane / 12 h
View Scheme
176966-77-1

tert-butyl (5S)-5-tert-butyldiphenylsilyloxy-piperidine-2-one-1-carboxylate

477600-74-1

tert-butyl (3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: n-butyllithium; hexamethyldisilazan / tetrahydrofuran; hexane / 0.5 h / -78 °C
1.2: 2 h / -78 °C
2.1: magnesium / diethyl ether
2.2: 0.25 h / -20 °C
2.3: 2 h / 20 °C
3.1: lithium aluminium tetrahydride / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere
4.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 °C
5.1: di-isopropyl azodicarboxylate; triphenylphosphine / 1,4-dioxane / 2 h / 100 °C
6.1: zinc dibromide / dichloromethane / 12 h
View Scheme

N-Methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Specification

This chemical is called 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-, and its systematic name is N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine. With the molecular formula of C13H19N5, its molecular weight is 245.32. The CAS registry number of this chemical is 477600-74-1.

Other characteristics of the 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]- can be summarised as followings: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 56.84 Å2; (11)Index of Refraction: 1.636; (12)Molar Refractivity: 73.5 cm3; (13)Molar Volume: 204.8 cm3; (14)Polarizability: 29.13×10-24cm3; (15)Surface Tension: 56 dyne/cm; (16)Density: 1.197 g/cm3.

You can still convert the following datas into molecular structure:
1.SMILES: C[C@@H]3CCNC[C@@H]3N(C)c2ncnc1nccc12
2.InChI: InChI=1/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
3.InChIKey: XRIARWQZLGCQDM-KOLCDFICBX

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