ChemSpider 2D Image | (2E)-2-({(3S)-3-[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}carbonyl)-3-(3-methyl-3-oxetanyl)acrylonitrile | C30H28FN7O3

(2E)-2-({(3S)-3-[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}carbonyl)-3-(3-methyl-3-oxetanyl)acrylonitrile

  • Molecular FormulaC30H28FN7O3
  • Average mass553.587 Da
  • Monoisotopic mass553.223755 Da
  • ChemSpider ID76785690

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-2-({(3S)-3-[4-Amino-3-(2-fluor-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}carbonyl)-3-(3-methyl-3-oxetanyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-({(3S)-3-[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}carbonyl)-3-(3-methyl-3-oxetanyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-({(3S)-3-[4-Amino-3-(2-fluoro-4-phénoxyphényl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-pipéridinyl}carbonyl)-3-(3-méthyl-3-oxétanyl)acrylonitrile [French] [ACD/IUPAC Name]
1-Piperidinepropanenitrile, 3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-α-[(3-methyl-3-oxetanyl)methylene]-β-oxo-, (αE,3S)- [ACD/Index 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: 826.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 453.7±34.3 °C
Index of Refraction: 1.696
Molar Refractivity: 150.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.54
ACD/KOC (pH 5.5): 1284.37
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.39
ACD/KOC (pH 7.4): 1324.23
Polar Surface Area: 132 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 390.5±7.0 cm3

Click to predict properties on the Chemicalize site


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