CAS Registry Number®
936563-96-1
CAS Name
Ibrutinib
Molecular Formula
C25H24N6O2
Molecular Mass
440.50
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
- Ibrutinib
- JNJ 02
- Imbruvica
- (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
- 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
- 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Deleted or Replaced CAS Registry Numbers
1881245-94-8
