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Substance Name: Ibrutinib, (S)-
RN: 936563-97-2
UNII: Y6K7EN3Q6V
InChIKey: XYFPWWZEPKGCCK-SFHVURJKSA-N

Molecular Formula

  • C25-H24-N6-O2

Molecular Weight

  • 440.4971
 
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Names and Synonyms

Name of Substance

  • Ibrutinib, (S)-

Synonyms

  • 1-((3S)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-2-propen-1-one
  • 1-((3S)-3-(4-Amino-3-(4-phenoxyphenyl)pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
  • 2-Propen-1-one, 1-((3S)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-
  • Ibrutinib, (S)-
  • UNII-Y6K7EN3Q6V

Registry Numbers

CAS Registry Number

  • 936563-97-2

FDA UNII

  • Y6K7EN3Q6V

System Generated Number

  • 0936563972

Structure Descriptors

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-/m0/s1

InChIKey

XYFPWWZEPKGCCK-SFHVURJKSA-N

Smiles

Nc1ncnc2c1c(nn2[C@H]3CCCN(C3)C(=O)C=C)c4ccc(Oc5ccccc5)cc4