ChemSpider 2D Image | 5-{2-[(6-{[2-(Dimethylamino)ethyl]amino}-3-pyridinyl)amino]-4-pyrimidinyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]benzonitrile | C24H28N8O

5-{2-[(6-{[2-(Dimethylamino)ethyl]amino}-3-pyridinyl)amino]-4-pyrimidinyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]benzonitrile

  • Molecular FormulaC24H28N8O
  • Average mass444.532 Da
  • Monoisotopic mass444.238617 Da
  • ChemSpider ID58903966

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

5-{2-[(6-{[2-(Dimethylamino)ethyl]amino}-3-pyridinyl)amino]-4-pyrimidinyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]benzonitril [German] [ACD/IUPAC Name]
5-{2-[(6-{[2-(Dimethylamino)ethyl]amino}-3-pyridinyl)amino]-4-pyrimidinyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]benzonitrile [ACD/IUPAC Name]
5-{2-[(6-{[2-(Diméthylamino)éthyl]amino}-3-pyridinyl)amino]-4-pyrimidinyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 5-[2-[[6-[[2-(dimethylamino)ethyl]amino]-3-pyridinyl]amino]-4-pyrimidinyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 732.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.8±35.7 °C
Index of Refraction: 1.678
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.81
Polar Surface Area: 113 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 333.5±5.0 cm3

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