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Ibrutinib

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For Research Use Only | Not For Clinical Use
CATAPS936563961
CAS936563-96-1
Structure
SynonymsImbruvica, PCI 32765, PCI 32765-00, Ibrutinib, CRA 032765, JNJ 02,1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one, (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Molecular Weight440.50
Molecular FormulaC25H24N6O2
Canonical SMILESNc1ncnc2c1c(nn2[C@@H]3CCCN(C3)C(=O)C=C)c4ccc(Oc5ccccc5)cc4
InChIInChI=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
Accurate Mass440.1961
FormatNeat
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