ChemSpider 2D Image | 2-{(2e,4ar,7ar)-7a-[4-(3-Cyanophenyl)thiophen-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-6h-Pyrrolo[3,4-D]pyrimidin-6-Yl}pyridine-3-Carbonitrile | C24H19N7OS

2-{(2e,4ar,7ar)-7a-[4-(3-Cyanophenyl)thiophen-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-6h-Pyrrolo[3,4-D]pyrimidin-6-Yl}pyridine-3-Carbonitrile

  • Molecular FormulaC24H19N7OS
  • Average mass453.519 Da
  • Monoisotopic mass453.137177 Da
  • ChemSpider ID28664749

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{(2e,4ar,7ar)-7a-[4-(3-Cyanophenyl)thiophen-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-6h-Pyrrolo[3,4-D]pyrimidin-6-Yl}pyridine-3-Carbonitrile
2-{(4aR,7aR)-2-Amino-7a-[4-(3-cyanophenyl)-2-thienyl]-3-methyl-4-oxo-3,4,4a,5,7,7a-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}nicotinonitrile [ACD/IUPAC Name]
2-{(4aR,7aR)-2-Amino-7a-[4-(3-cyanophényl)-2-thiényl]-3-méthyl-4-oxo-3,4,4a,5,7,7a-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}nicotinonitrile [French] [ACD/IUPAC Name]
2-{(4aR,7aR)-2-Amino-7a-[4-(3-cyanphenyl)-2-thienyl]-3-methyl-4-oxo-3,4,4a,5,7,7a-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}nicotinonitril [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)-2-thienyl]-3,4,4a,5,7,7a-hexahydro-3-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrimidin-6-yl]- [ACD/Index Name]
10Q

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.1±34.3 °C
Index of Refraction: 1.761
Molar Refractivity: 129.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 41.48
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.00
ACD/KOC (pH 7.4): 290.71
Polar Surface Area: 148 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 67.5±7.0 dyne/cm
Molar Volume: 313.6±7.0 cm3

Click to predict properties on the Chemicalize site


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