ChemSpider 2D Image | Ibrutinib | C25H24N6O2

Ibrutinib

  • Molecular FormulaC25H24N6O2
  • Average mass440.497 Da
  • Monoisotopic mass440.196075 Da
  • ChemSpider ID26637187
  • defined stereocentres - 1 of 1 defined stereocentres


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

1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one
1-{(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2-propen-1-on [German] [ACD/IUPAC Name]
1-{(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2-propen-1-one [ACD/IUPAC Name]
1-{(3R)-3-[4-Amino-3-(4-phénoxyphényl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-pipéridinyl}-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]- [ACD/Index Name]
CRA-032765
Ibrutinib [Spanish] [INN]
Ibrutinib [French] [INN]
Ibrutinibum [Latin] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 715.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.2±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 126.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 83.28
ACD/KOC (pH 5.5): 811.92
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.96
ACD/KOC (pH 7.4): 857.53
Polar Surface Area: 99 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 327.5±7.0 cm3

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