Substance
  • Substance Name: Ibrutinib
  • Formula: C25H24N6O2
  • Molecular Weight: 440.5 g/mol
  • 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: XYFPWWZEPKGCCK-GOSISDBHSA-N
    • casrn: 936563-96-1
    • csmiles: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
    • ismiles: C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
    • pubchemId: 24821094
    • iupacname: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    • wikidataId: Q5984881
    • chemspiderId: 26637187
    • dsstoxcmpId: DTXCID601323465
    • chemblId: CHEMBL1873475
    • ecnumber: 805-642-2
Ibrutinib
Systems and Datasets