example 10 [WO2018033815]   

GtoPdb Ligand ID: 10426

Compound class: Synthetic organic
Comment: This compound is claimed as example 10 in patent WO2018033815, which describes it as a CDK2/4/6 inhibitor with antineoplastic potential [1]. Example 10 is orally bioavailable. Online, chemical vendors have associated this structure with the Pfizer clinical lead PF-06873600, although the name-to-structure has not been formally disclosed in the scientific literature. This association has propagated to PubChem and their CID 134247638.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 125.8
Molecular weight 471.18
XLogP 2.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES FC(c1cc2cnc(nc2n(c1=O)C1CCCC1(C)O)NC1CCN(CC1)S(=O)(=O)C)F
Isomeric SMILES FC(c1cc2cnc(nc2n(c1=O)[C@@H]1CCC[C@@]1(C)O)NC1CCN(CC1)S(=O)(=O)C)F
InChI InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
InChI Key QIEKHLDZKRQLLN-FOIQADDNSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
Database Links
CAS Registry No. 2185857-97-8 (source: PubChem)
GtoPdb PubChem SID 385612186
PubChem CID 134247638
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