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Chemical structure of Abemaciclib-d8

GC64280

Abemaciclib-d8

Also known as 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(2,2,3,3,5,5,6,6-octadeuterio-4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

Abemaciclib-d8 (LY2835219-d8) is the deuterium labeled Abemaciclib· Abemaciclib (LY2835219) is a selective CDK4/6 inhibitor with IC50 values of 2 nM and 10 nM for CDK4 and CDK6, respectively

ChemicalCAS2088650-53-5MW514.64FormulaC27H24D8F2N8
CAS number
2088650-53-5
Molecular weight
514.64
Formula
C27H24D8F2N8
Solubility
DMSO ： 5 mg/mL (9·72 mM; ultrasonic and warming and heat to 60°C)
InChIKey
UZWDCWONPYILKI-JNJBWJDISA-N
Catalogue number
GC64280
Brand
GLPBIO
Computed properties PubChem CID 129010154 · XLogP 3.8 · TPSA 75 Ų · H-bond donors 1
XLogP
3.8
TPSA
75 Ų
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
7
Heavy atoms
37

SMILES [2H]C1(C(N(C(C(N1CC)([2H])[2H])([2H])[2H])CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F)([2H])[2H])[2H]

Computed descriptors from PubChem (CID 129010154), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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