ChemSpider 2D Image | 4-[[9-[(3R)-3-oxolanyl]-8-(2,4,6-trifluoroanilino)-2-purinyl]amino]-1-cyclohexanol | C21H23F3N6O2

4-[[9-[(3R)-3-oxolanyl]-8-(2,4,6-trifluoroanilino)-2-purinyl]amino]-1-cyclohexanol

  • Molecular FormulaC21H23F3N6O2
  • Average mass448.441 Da
  • Monoisotopic mass448.183472 Da
  • ChemSpider ID58122360

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

4-({9-[(3R)-Tetrahydro-3-furanyl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol [ACD/IUPAC Name]
4-({9-[(3R)-Tétrahydro-3-furanyl]-8-[(2,4,6-trifluorophényl)amino]-9H-purin-2-yl}amino)cyclohexanol [French] [ACD/IUPAC Name]
4-({9-[(3R)-Tetrahydro-3-furanyl]-8-[(2,4,6-trifluorphenyl)amino]-9H-purin-2-yl}amino)cyclohexanol [German] [ACD/IUPAC Name]
4-[[9-[(3R)-3-oxolanyl]-8-(2,4,6-trifluoroanilino)-2-purinyl]amino]-1-cyclohexanol
Cyclohexanol, 4-[[9-[(3R)-tetrahydro-3-furanyl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl]amino]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3348978/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 626.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 332.6±34.3 °C
Index of Refraction: 1.713
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.73
ACD/KOC (pH 5.5): 564.57
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.48
ACD/KOC (pH 7.4): 584.47
Polar Surface Area: 97 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 274.6±7.0 cm3

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