Analyte Name

N-Boc-Ibrutinib-d4

Molecular Formula

C27 D4 H26 N6 O3

Molecular Weight

490.59

Accurate Mass

490.263

SMILES

[2H]C1([2H])CC[C@@H](n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C([2H])([2H])N1C(=O)OC(C)(C)C

InChI

InChI=1S/C27H30N6O3/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30)/t19-/m1/s1/i15D2,16D2

IUPAC

tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2,6,6-tetradeuteriopiperidine-1-carboxylate

Unlabelled CAS Number

1022150-11-3

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat