Analyte Name

(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

Molecular Formula

C36 D8 H32 F N9 O3

Molecular Weight

673.809

Accurate Mass

673.374

SMILES

[2H]C1([2H])N(C2COC2)C([2H])([2H])C([2H])([2H])N(C(C)(C)\C=C(/C#N)\C(=O)N3CCC[C@@H](C3)n4nc(c5ccc(Oc6ccccc6)cc5F)c7c(N)ncnc47)C1([2H])[2H]

InChI

InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m0/s1/i13D2,14D2,15D2,16D2

IUPAC

(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

Unlabelled CAS Number

1575596-77-8

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat