Analyte Name

Di N-Oxide Abemaciclib

CAS Number

3110019-32-1

Molecular Formula

C27H32F2N8O2

Molecular Weight

538.6

Accurate Mass

538.26

SMILES

[O-][N+]1(CC2=CC=C(NC3=NC=C(F)C(C4=CC(F)=C5N=C(C)N(C(C)C)C5=C4)=N3)N=C2)CC[N+]([O-])(CC)CC1

InChI

InChI=1S/C27H32F2N8O2/c1-5-36(38)8-10-37(39,11-9-36)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)35(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)

IUPAC

1-ethyl-4-((6-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)pyridin-3-yl)methyl)piperazine 1,4-dioxide

Alternate CAS Number

Parent: 1231929-97-7

Country of Origin

CANADA

Product Format

Neat