ChemSpider 2D Image | 8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-1-{[3-(trifluoromethyl)-1-isoquinolinyl]methyl}-3,7-dihydro-1H-purine-2,6-dione | C26H26F3N7O2

8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-1-{[3-(trifluoromethyl)-1-isoquinolinyl]methyl}-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC26H26F3N7O2
  • Average mass525.526 Da
  • Monoisotopic mass525.210022 Da
  • ChemSpider ID8500019

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Purine-2,6-dione, 8-[(3R)-3-amino-1-piperidinyl]-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[[3-(trifluoromethyl)-1-isoquinolinyl]methyl]- [ACD/Index Name]
8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butin-1-yl)-3-methyl-1-{[3-(trifluormethyl)-1-isochinolinyl]methyl}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(3R)-3-Amino-1-pipéridinyl]-7-(2-butyn-1-yl)-3-méthyl-1-{[3-(trifluorométhyl)-1-isoquinoléinyl]méthyl}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-1-{[3-(trifluoromethyl)-1-isoquinolinyl]methyl}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 694.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.9±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 135.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.34
Polar Surface Area: 101 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 364.2±7.0 cm3

Click to predict properties on the Chemicalize site


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