Analyte Name

N-Acryloyl Ibrutinib

CAS Number

2031255-27-1

Molecular Formula

C28 H26 N6 O3

Molecular Weight

494.544

Accurate Mass

494.207

SMILES

C=CC(=O)Nc1ncnc2c1c(nn2[C@@H]3CCCN(C3)C(=O)C=C)c4ccc(Oc5ccccc5)cc4

InChI

InChI=1S/C28H26N6O3/c1-3-23(35)31-27-25-26(19-12-14-22(15-13-19)37-21-10-6-5-7-11-21)32-34(28(25)30-18-29-27)20-9-8-16-33(17-20)24(36)4-2/h3-7,10-15,18,20H,1-2,8-9,16-17H2,(H,29,30,31,35)/t20-/m1/s1

IUPAC

N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat