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Chemical structure of Abemaciclib metabolite M20

GC38749

Abemaciclib metabolite M20

Also known as [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol

Abemaciclib metabolite M20 (LSN3106726), the active metabolite of Abemaciclib, is a selective CDK4/6 inhibitor for the treatment of cancer

ChemicalCAS2138499-06-4MW522.59FormulaC27H32F2N8O
CAS number
2138499-06-4
Molecular weight
522.59
Formula
C27H32F2N8O
Solubility
DMSO： 5 mg/mL (9·57 mM)
InChIKey
KUJBDJBMXOTNIT-UHFFFAOYSA-N
Catalogue number
GC38749
Brand
GLPBIO
Computed properties PubChem CID 139600311 · XLogP 2.6 · TPSA 95.2 Ų · H-bond donors 2
XLogP
2.6
TPSA
95.2 Ų
H-bond donors
2
H-bond acceptors
10
Rotatable bonds
8
Heavy atoms
38

SMILES CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)CO)F

Computed descriptors from PubChem (CID 139600311), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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