ChemSpider 2D Image | [4-({2-[(trans-4-Aminocyclohexyl)amino]-9-(3-fluorophenyl)-9H-purin-6-yl}amino)phenyl](1-piperidinyl)methanone | C29H33FN8O

[4-({2-[(trans-4-Aminocyclohexyl)amino]-9-(3-fluorophenyl)-9H-purin-6-yl}amino)phenyl](1-piperidinyl)methanone

  • Molecular FormulaC29H33FN8O
  • Average mass528.624 Da
  • Monoisotopic mass528.276123 Da
  • ChemSpider ID21169064
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[4-({2-[(trans-4-Aminocyclohexyl)amino]-9-(3-fluorophenyl)-9H-purin-6-yl}amino)phenyl](1-piperidinyl)methanone [ACD/IUPAC Name]
[4-({2-[(trans-4-Aminocyclohexyl)amino]-9-(3-fluorophényl)-9H-purin-6-yl}amino)phényl](1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[4-({2-[(trans-4-Aminocyclohexyl)amino]-9-(3-fluorphenyl)-9H-purin-6-yl}amino)phenyl](1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[[2-[(trans-4-aminocyclohexyl)amino]-9-(3-fluorophenyl)-9H-purin-6-yl]amino]phenyl]-1-piperidinyl- [ACD/Index Name]
Purfalcamine
Purfalcamine, 1

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

nchembio.87-comp1 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 428.5±35.7 °C
Index of Refraction: 1.725
Molar Refractivity: 146.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.47
Polar Surface Area: 114 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 369.7±7.0 cm3

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