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CHEBI:91091 - CHIR 99021

ChEBI IDCHEBI:91091
ChEBI NameCHIR 99021
Stars
DefinitionA member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively.
Last Modified8 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC22H18Cl2N8
Net Charge0
Average Mass465.348
Monoisotopic Mass464.10315
SMILESCc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
InChIKeyAQGNHMOJWBZFQQ-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.26 (tau-protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of tau-protein kinase inhibitor (EC 2.7.11.26).
ChEBI Ontology
Outgoing Relation(s)
CHIR 99021 (CHEBI:91091) has role EC 2.7.11.26 (tau-protein kinase) inhibitor (CHEBI:91092)
CHIR 99021 (CHEBI:91091) is a aminopyridine (CHEBI:38207)
CHIR 99021 (CHEBI:91091) is a aminopyrimidine (CHEBI:38338)
CHIR 99021 (CHEBI:91091) is a cyanopyridine (CHEBI:23438)
CHIR 99021 (CHEBI:91091) is a diamine (CHEBI:23666)
CHIR 99021 (CHEBI:91091) is a dichlorobenzene (CHEBI:23697)
CHIR 99021 (CHEBI:91091) is a imidazoles (CHEBI:24780)
CHIR 99021 (CHEBI:91091) is a secondary amino compound (CHEBI:50995)
IUPAC Name 
6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
Synonyms  Source
CHIR-99021ChemIDplus
CHIR99021ChemIDplus
CT-99021ChemIDplus
CHIR-911ChemIDplus
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrileChemIDplus
Manual XrefsDatabases
LSM-1181LINCS
Registry NumbersSources
Reaxys:25763160Reaxys
CAS:252917-06-9ChemIDplus
Citations