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CHEBI:77555 - ent-crizotinib

ChEBI IDCHEBI:77555
ChEBI Nameent-crizotinib
Stars
ASCII Nameent-crizotinib
DefinitionA 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that is the (S)-enantiomer of crizotinib.
Last Modified3 March 2014
Submitterpporras
DownloadsMolfile
FormulaC21H22Cl2FN5O
Net Charge0
Average Mass450.345
Monoisotopic Mass449.11854
SMILESC[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
InChIKeyKTEIFNKAUNYNJU-LBPRGKRZSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
ent-crizotinib (CHEBI:77555) is a 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CHEBI:77562)
ent-crizotinib (CHEBI:77555) is enantiomer of crizotinib (CHEBI:64310)
Incoming Relation(s)
rac-crizotinib (CHEBI:77563) has part ent-crizotinib (CHEBI:77555)
crizotinib (CHEBI:64310) is enantiomer of ent-crizotinib (CHEBI:77555)
Synonym  Source
(S)-crizotinibChEBI
Registry NumbersSources
Reaxys:23379227Reaxys