Chem
J-GLOBAL ID：201107082752228064   Nikkaji number：J2.980.554G

Ibrutinib

イブルチニブ
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C25H24N6O2
Molecular formula furigana： C25-H24-N6-O2
Molecular weight： 440.507
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
InChI key： XYFPWWZEPKGCCK-GOSISDBHSA-N
SMILES： Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Systematic name  (4)：
  • 1-[(3R)-3-[4-アミノ-3-(4-フェノキシフェニル)-1H-ピラゾロ[3,4-d]ピリミジン-1-イル]ピペリジノ]-2-プロペン-1-オン
  • 1-[3α-[4-アミノ-3-(4-フェノキシフェニル)-1H-ピラゾロ[3,4-d]ピリミジン-1-イル]ピペリジン-1-イル]-2-プロペン-1-オン
  • 1-[(3R)-3-[4-アミノ-3-(4-フェノキシフェニル)-1H-ピラゾロ[3,4-d]ピリミジン-1-イル]ピペリジン-1-イル]プロパ-2-エン-1-オン
  • 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Other name (7)：
  • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine-1-yl]piperidino]-2-propene-1-one
  • PCI-32765
  • 1-[3α-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine-1-yl]piperidine-1-yl]-2-propene-1-one
  • イブルチニブ
  • Ibrutinib
Show all
CAS registry number： 936563-96-1
Application (1)：
antitumor drug
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