ChemSpider 2D Image | 3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile | C16H20N6O

3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile

  • Molecular FormulaC16H20N6O
  • Average mass312.370 Da
  • Monoisotopic mass312.169861 Da
  • ChemSpider ID28474904

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[477600-75-2] [RN]
1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (4R)- [ACD/Index Name]
3-{(4R)-4-Methyl-3-[methyl(1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}-3-oxopropanenitrile [ACD/IUPAC Name]
3-{(4R)-4-Méthyl-3-[méthyl(1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-pipéridinyl}-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-{(4R)-4-Methyl-3-[methyl(1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}-3-oxopropannitril [German] [ACD/IUPAC Name]
MFCD11035919 [MDL number]
Tofacitinib [INN] [USAN] [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 585.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.1±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.13
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 89 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 241.0±3.0 cm3

Click to predict properties on the Chemicalize site


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