Ibrutinib

CAS Registry Number®

936563-96-1
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CAS Name

Ibrutinib

Molecular Formula

C25H24N6O2

Molecular Mass

440.50

Cite this Page

Ibrutinib.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=936563-96-1 (retrieved 2024-02-26) (CAS RN: 936563-96-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

InChIKey

InChIKey=XYFPWWZEPKGCCK-GOSISDBHSA-N

SMILES

NC1=C2C(N(N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)[C@H]5CN(C(C=C)=O)CCC5)=NC=N1

Canonical SMILES

O=C(C=C)N1CCCC(N2N=C(C=3C=CC(OC=4C=CC=CC4)=CC3)C=5C(=NC=NC52)N)C1

Other Names for this Substance

  • 2-Propen-1-one, 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-
  • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one
  • PCI 32765
  • PCI 32765-00
  • CRA 032765

Deleted or Replaced CAS Registry Numbers

1881245-94-8

CAS INSIGHTSTM
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