ChemSpider 2D Image | 3-{5-[(2e,4ar,7ar)-2-Imino-6-(6-Methoxypyridin-2-Yl)-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile | C24H22N6O2S

3-{5-[(2e,4ar,7ar)-2-Imino-6-(6-Methoxypyridin-2-Yl)-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile

  • Molecular FormulaC24H22N6O2S
  • Average mass458.535 Da
  • Monoisotopic mass458.152496 Da
  • ChemSpider ID28662035
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-{5-[(2e,4ar,7ar)-2-Imino-6-(6-Methoxypyridin-2-Yl)-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile
3-{5-[(4aR,7aR)-2-Amino-6-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-3-thienyl}benzonitril [German] [ACD/IUPAC Name]
3-{5-[(4aR,7aR)-2-Amino-6-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-3-thienyl}benzonitrile [ACD/IUPAC Name]
3-{5-[(4aR,7aR)-2-Amino-6-(6-méthoxy-2-pyridinyl)-3-méthyl-4-oxo-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-3-thiényl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[5-[(4aR,7aR)-2-amino-3,4,4a,5,6,7-hexahydro-6-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-3-thienyl]- [ACD/Index Name]
10O

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 642.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.4±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 128.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 12.66
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 42.03
ACD/KOC (pH 7.4): 480.21
Polar Surface Area: 134 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 322.5±7.0 cm3

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