ChemSpider 2D Image | (2R,3S,4R,5S)-4-{6-[(3-Chlorobenzyl)amino]-2-[(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide | C28H23ClF2N6O3

(2R,3S,4R,5S)-4-{6-[(3-Chlorobenzyl)amino]-2-[(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

  • Molecular FormulaC28H23ClF2N6O3
  • Average mass564.970 Da
  • Monoisotopic mass564.148804 Da
  • ChemSpider ID68025339

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2R,3S,4R,5S)-4-{6-[(3-Chlorbenzyl)amino]-2-[(3,4-difluorphenyl)ethinyl]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexan-1-carboxamid [German] [ACD/IUPAC Name]
(2R,3S,4R,5S)-4-{6-[(3-Chlorobenzyl)amino]-2-[(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide [ACD/IUPAC Name]
(2R,3S,4R,5S)-4-{6-[(3-Chlorobenzyl)amino]-2-[(3,4-difluorophényl)éthynyl]-9H-purin-9-yl}-2,3-dihydroxy-N-méthylbicyclo[3.1.0]hexane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-1-carboxamide, 4-[6-[[(3-chlorophenyl)methyl]amino]-2-[2-(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl]-2,3-dihydroxy-N-methyl-, (2R,3S,4R,5S)- [ACD/Index Name]
MRS5698

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.731
Molar Refractivity: 142.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 132.04
ACD/KOC (pH 5.5): 1147.13
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 132.04
ACD/KOC (pH 7.4): 1147.15
Polar Surface Area: 125 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 357.2±7.0 cm3

Click to predict properties on the Chemicalize site


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