ChemSpider 2D Image | 1-[(3S)-3-(8-Anilino-2-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-9H-purin-9-yl)-1-pyrrolidinyl]-2-propen-1-one | C29H33N9O

1-[(3S)-3-(8-Anilino-2-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-9H-purin-9-yl)-1-pyrrolidinyl]-2-propen-1-one

  • Molecular FormulaC29H33N9O
  • Average mass523.632 Da
  • Monoisotopic mass523.280823 Da
  • ChemSpider ID129245326

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(3S)-3-(8-Anilino-2-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-9H-purin-9-yl)-1-pyrrolidinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
1-[(3S)-3-(8-Anilino-2-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-9H-purin-9-yl)-1-pyrrolidinyl]-2-propen-1-one [ACD/IUPAC Name]
1-[(3S)-3-(8-Anilino-2-{[4-(4-méthyl-1-pipérazinyl)phényl]amino}-9H-purin-9-yl)-1-pyrrolidinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[(3S)-3-[2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-8-(phenylamino)-9H-purin-9-yl]-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: 794.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 434.5±35.7 °C
Index of Refraction: 1.711
Molar Refractivity: 152.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 9.57
ACD/KOC (pH 7.4): 131.25
Polar Surface Area: 94 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 389.9±7.0 cm3

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