ChemSpider 2D Image | 6-{[(1R)-1-Cyclobutylethyl]amino}-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[4-(trifluoromethyl)benzyl]-7H-purine-2-carboxylic acid | C29H27F3N6O3

6-{[(1R)-1-Cyclobutylethyl]amino}-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[4-(trifluoromethyl)benzyl]-7H-purine-2-carboxylic acid

  • Molecular FormulaC29H27F3N6O3
  • Average mass564.558 Da
  • Monoisotopic mass564.209656 Da
  • ChemSpider ID129145593

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

6-{[(1R)-1-Cyclobutylethyl]amino}-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[4-(trifluormethyl)benzyl]-7H-purin-2-carbonsäure [German] [ACD/IUPAC Name]
6-{[(1R)-1-Cyclobutylethyl]amino}-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[4-(trifluoromethyl)benzyl]-7H-purine-2-carboxylic acid [ACD/IUPAC Name]
7H-Purine-2-carboxylic acid, 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(4R)-4,5-dihydro-4-phenyl-2-oxazolyl]-7-[[4-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
Acide 6-{[(1R)-1-cyclobutyléthyl]amino}-8-[(4R)-4-phényl-4,5-dihydro-1,3-oxazol-2-yl]-7-[4-(trifluorométhyl)benzyl]-7H-purine-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 775.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 423.0±35.7 °C
Index of Refraction: 1.687
Molar Refractivity: 143.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 16.66
ACD/KOC (pH 5.5): 69.87
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 5.96
Polar Surface Area: 115 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 376.1±7.0 cm3

Click to predict properties on the Chemicalize site


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