Ibrutinib 1μM R07 exp372

PubChem Name: Ibrutinib

Synonyms: PCI-32765

CAS #: 936563-96-1

PubChem CID: 24821094

IUPAC: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

INCHI Name: 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

Molecular Weight: 440.5

Canonical SMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

Isomeric SMILES: C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

Molecular Formula: C25H24N6O2

Supplier Name: Med Chem Express

Catalog #: HY-10997

Lot #: 11159

HRMS (ESI-TOF) m/z: (M+H)+ Calcd for C25H24N6O2 441.20335; found 441.20542

Platform ID: Ibrutinib

Min: 9.9340; Max: 89.6423