ChemSpider 2D Image | 2-{8-Fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methyl-1-piperazinyl)-2-pyridinyl]amino}-6-oxo-1,6-dihydro-3-pyridinyl)phenyl]-1-oxo-1,2,3,4-tetrahydro-6-isoquinolinyl}-2-methylpropanenitrile | C36H38FN7O3

2-{8-Fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methyl-1-piperazinyl)-2-pyridinyl]amino}-6-oxo-1,6-dihydro-3-pyridinyl)phenyl]-1-oxo-1,2,3,4-tetrahydro-6-isoquinolinyl}-2-methylpropanenitrile

  • Molecular FormulaC36H38FN7O3
  • Average mass635.730 Da
  • Monoisotopic mass635.302002 Da
  • ChemSpider ID35035243

More details:

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

2-{8-Fluor-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methyl-1-piperazinyl)-2-pyridinyl]amino}-6-oxo-1,6-dihydro-3-pyridinyl)phenyl]-1-oxo-1,2,3,4-tetrahydro-6-isochinolinyl}-2-methylpropannitril [German] [ACD/IUPAC Name]
2-{8-Fluoro-2-[2-(hydroxyméthyl)-3-(1-méthyl-5-{[5-(4-méthyl-1-pipérazinyl)-2-pyridinyl]amino}-6-oxo-1,6-dihydro-3-pyridinyl)phényl]-1-oxo-1,2,3,4-tétrahydro-6-isoquinoléinyl}-2-méthylpropanenitrile [French] [ACD/IUPAC Name]
2-{8-Fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methyl-1-piperazinyl)-2-pyridinyl]amino}-6-oxo-1,6-dihydro-3-pyridinyl)phenyl]-1-oxo-1,2,3,4-tetrahydro-6-isoquinolinyl}-2-methylpropanenitrile [ACD/IUPAC Name]
2-{8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(4-Methylpiperazin-1-Yl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-1-Oxo-1,2,3,4-Tetrahydroisoquinolin-6-Yl}-2-Methylpropanenitrile
6-Isoquinolineacetonitrile, 2-[3-[1,6-dihydro-1-methyl-5-[[5-(4-methyl-1-piperazinyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-1,2,3,4-tetrahydro-α,α-dimethyl-1- oxo- [ACD/Index Name]
3P0

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

Density: 1.3±0.1 g/cm3
Boiling Point: 888.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.3±3.0 kJ/mol
Flash Point: 491.3±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 176.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.17
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 20.85
ACD/KOC (pH 7.4): 288.09
Polar Surface Area: 116 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 478.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement