Analyte Name

(S)-Ibrutinib-d5

Molecular Formula

C25 D5 H19 N6 O2

Molecular Weight

445.528

Accurate Mass

445.227

SMILES

[2H]c1c([2H])c([2H])c(Oc2ccc(cc2)c3nn([C@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)c([2H])c1[2H]

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-/m0/s1/i3D,4D,5D,8D,9D

IUPAC

1-[(3S)-3-[4-amino-3-[4-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Unlabelled CAS Number

936563-97-2

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity; Stable Isotope Labelled

Product Format

Neat