ChemSpider 2D Image | (2S)-[4-({5-Amino-6-[(2R)-2-ethyl-1-piperidinyl]-4-pyrimidinyl}amino)-2-chloro-5-methylphenyl](4-chlorophenyl)acetonitrile | C26H28Cl2N6

(2S)-[4-({5-Amino-6-[(2R)-2-ethyl-1-piperidinyl]-4-pyrimidinyl}amino)-2-chloro-5-methylphenyl](4-chlorophenyl)acetonitrile

  • Molecular FormulaC26H28Cl2N6
  • Average mass495.447 Da
  • Monoisotopic mass494.175262 Da
  • ChemSpider ID62409148

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-[4-({5-Amino-6-[(2R)-2-ethyl-1-piperidinyl]-4-pyrimidinyl}amino)-2-chlor-5-methylphenyl](4-chlorphenyl)acetonitril [German] [ACD/IUPAC Name]
(2S)-[4-({5-Amino-6-[(2R)-2-ethyl-1-piperidinyl]-4-pyrimidinyl}amino)-2-chloro-5-methylphenyl](4-chlorophenyl)acetonitrile [ACD/IUPAC Name]
(2S)-[4-({5-Amino-6-[(2R)-2-éthyl-1-pipéridinyl]-4-pyrimidinyl}amino)-2-chloro-5-méthylphényl](4-chlorophényl)acétonitrile [French] [ACD/IUPAC Name]
Benzeneacetonitrile, 4-[[5-amino-6-[(2R)-2-ethyl-1-piperidinyl]-4-pyrimidinyl]amino]-2-chloro-α-(4-chlorophenyl)-5-methyl-, (αS)- [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: 642.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.1±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 2696.15
ACD/KOC (pH 5.5): 3056.20
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 86480.13
ACD/KOC (pH 7.4): 98028.87
Polar Surface Area: 91 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 384.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement