ChemSpider 2D Image | 2-{3-[6-Amino-2-({1-[1-(hydroxymethyl)cyclopropyl]-1H-pyrazol-4-yl}amino)-4-pyrimidinyl]-2-(hydroxymethyl)phenyl}-6-cyclopropyl-8-fluoro-1(2H)-isoquinolinone | C30H28FN7O3

2-{3-[6-Amino-2-({1-[1-(hydroxymethyl)cyclopropyl]-1H-pyrazol-4-yl}amino)-4-pyrimidinyl]-2-(hydroxymethyl)phenyl}-6-cyclopropyl-8-fluoro-1(2H)-isoquinolinone

  • Molecular FormulaC30H28FN7O3
  • Average mass553.587 Da
  • Monoisotopic mass553.223755 Da
  • ChemSpider ID90630438

More details:

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

1(2H)-Isoquinolinone, 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]-1H-pyrazol-4-yl]amino]-4-pyrimidinyl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro- [ACD/Index Name]
2-{3-[6-Amino-2-({1-[1-(hydroxymethyl)cyclopropyl]-1H-pyrazol-4-yl}amino)-4-pyrimidinyl]-2-(hydroxymethyl)phenyl}-6-cyclopropyl-8-fluor-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
2-{3-[6-Amino-2-({1-[1-(hydroxyméthyl)cyclopropyl]-1H-pyrazol-4-yl}amino)-4-pyrimidinyl]-2-(hydroxyméthyl)phényl}-6-cyclopropyl-8-fluoro-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
2-{3-[6-Amino-2-({1-[1-(hydroxymethyl)cyclopropyl]-1H-pyrazol-4-yl}amino)-4-pyrimidinyl]-2-(hydroxymethyl)phenyl}-6-cyclopropyl-8-fluoro-1(2H)-isoquinolinone [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 912.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.1±3.0 kJ/mol
Flash Point: 505.9±37.1 °C
Index of Refraction: 1.781
Molar Refractivity: 148.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.20
ACD/KOC (pH 5.5): 181.17
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.78
ACD/KOC (pH 7.4): 238.94
Polar Surface Area: 142 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 69.0±7.0 dyne/cm
Molar Volume: 352.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement