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

More details:

Featured data source
The Merck Index Online

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]
1X70OSD4VX
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]
936563-96-1 [RN]
CRA-032765
Ibrutinib [INN] [USAN] [Wiki]
Ibrutinib [Spanish] [INN]
More...

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

9566 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      L01XE27 Wikidata Q5984881

    • Chemical Class:

      A member of the class of acrylamides that is (3<stereo>R</stereo>)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-<ital>d</ital>]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by a n acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. ChEBI CHEBI:76612
      A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. ChEBI CHEBI:76612

    • Bio Activity:

      Btk MedChem Express HY-10997
      PCI-32765(Ibrutinib) is a potent and highly selective Btk inhibitor with IC50 of 0.5 nM, modestly potent to Bmx, CSK, FGR, BRK, HCK, less potent to EGFR, Yes, ErbB2, JAK3, etc. MedChem Express
      PCI-32765(Ibrutinib) is a potent and highly selective Btk inhibitor with IC50 of 0.5 nM, modestly potent to Bmx, CSK, FGR, BRK, HCK, less potent to EGFR, Yes, ErbB2, JAK3, etc.; IC50 value: 0.3 nM; Target: Btk; in vitro: Ibrutinib shows the potent and irreversible inhibitory effect and selectivity for Btk enzymatic activity. MedChem Express HY-10997
      Protein Tyrosine Kinase/RTK MedChem Express HY-10997
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10997

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

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

Click to predict properties on the Chemicalize site


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