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CHEBI:233362 - Abemaciclib

Default Structure
ChEBI IDCHEBI:233362
ChEBI NameAbemaciclib
Stars
DefinitionAbemaciclib is a cell cycle inhibitor selective for CDK4/6 with IC50 of 2 nM and 10 nM in cell-free assays, respectively.
Submitterlbonaobra
DownloadsMolfile
FormulaC27H32F2N8
Net Charge0
Average Mass506.605
Monoisotopic Mass506.27180
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)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)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
InChIKeyUZWDCWONPYILKI-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Abemaciclib (CHEBI:233362) is a organic molecular entity (CHEBI:50860)
Synonyms  Source
1231929-97-7SUBMITTER
LY2835219SUBMITTER
N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amineSUBMITTER
Registry NumbersSources
CAS:1231929-97-7SUBMITTER