Analyte Name

Ibrutinib Dimer Impurity

CAS Number

2417548-76-4

Molecular Formula

C50 H48 N12 O4

Molecular Weight

880.994

Accurate Mass

880.392

SMILES

Nc1ncnc2c1c(nn2[C@@H]3CCCN(C3)C(=O)CCN4C=Nc5c(C4=N)c(nn5[C@@H]6CCCN(C6)C(=O)C=C)c7ccc(Oc8ccccc8)cc7)c9ccc(Oc%10ccccc%10)cc9

InChI

InChI=1S/C50H48N12O4/c1-2-41(63)58-26-9-11-35(29-58)62-50-44(46(57-62)34-19-23-40(24-20-34)66-38-15-7-4-8-16-38)48(52)60(32-55-50)28-25-42(64)59-27-10-12-36(30-59)61-49-43(47(51)53-31-54-49)45(56-61)33-17-21-39(22-18-33)65-37-13-5-3-6-14-37/h2-8,13-24,31-32,35-36,52H,1,9-12,25-30H2,(H2,51,53,54)/t35-,36-/m1/s1

IUPAC

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-[4-imino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-one

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat