ChemSpider 2D Image | 5-Chloro-N~2~-{4-[cis-4-(cyclopropylamino)cyclohexyl]-2-(cyclopropyloxy)-5-methylphenyl}-N~4~-[3-(isopropylsulfonyl)-1-methyl-1H-pyrazol-4-yl]-2,4-pyrimidinediamine | C30H40ClN7O3S

5-Chloro-N2-{4-[cis-4-(cyclopropylamino)cyclohexyl]-2-(cyclopropyloxy)-5-methylphenyl}-N4-[3-(isopropylsulfonyl)-1-methyl-1H-pyrazol-4-yl]-2,4-pyrimidinediamine

  • Molecular FormulaC30H40ClN7O3S
  • Average mass614.202 Da
  • Monoisotopic mass613.260193 Da
  • ChemSpider ID58917687

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,4-Pyrimidinediamine, 5-chloro-N2-[4-[cis-4-(cyclopropylamino)cyclohexyl]-2-(cyclopropyloxy)-5-methylphenyl]-N4-[1-methyl-3-[(1-methylethyl)sulfonyl]-1H-pyrazol-4-yl]- [ACD/Index Name]
5-Chlor-N2-{4-[cis-4-(cyclopropylamino)cyclohexyl]-2-(cyclopropyloxy)-5-methylphenyl}-N4-[3-(isopropylsulfonyl)-1-methyl-1H-pyrazol-4-yl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Chloro-N2-{4-[cis-4-(cyclopropylamino)cyclohexyl]-2-(cyclopropyloxy)-5-methylphenyl}-N4-[3-(isopropylsulfonyl)-1-methyl-1H-pyrazol-4-yl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-Chloro-N2-{4-[cis-4-(cyclopropylamino)cyclohexyl]-2-(cyclopropyloxy)-5-méthylphényl}-N4-[3-(isopropylsulfonyl)-1-méthyl-1H-pyrazol-4-yl]-2,4-pyrimidinediamine [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: 791.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 432.5±35.7 °C
Index of Refraction: 1.713
Molar Refractivity: 162.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 8.55
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 29.97
ACD/KOC (pH 7.4): 114.59
Polar Surface Area: 131 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 415.2±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement