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CHEBI:39083 - linkable imatinib analogue

ChEBI IDCHEBI:39083
ChEBI Namelinkable imatinib analogue
Stars
DefinitionAn analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl.
Last Modified22 August 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC30H34N8O
Net Charge0
Average Mass522.657
Monoisotopic Mass522.28556
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)
InChIKeyGYQHZALGPJRESJ-UHFFFAOYSA-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)
linkable imatinib analogue (CHEBI:39083) has functional parent imatinib (CHEBI:45783)
linkable imatinib analogue (CHEBI:39083) is a N-alkylpiperazine (CHEBI:46845)
linkable imatinib analogue (CHEBI:39083) is a pyridines (CHEBI:26421)
linkable imatinib analogue (CHEBI:39083) is a pyrimidines (CHEBI:39447)
IUPAC Name 
4-{[4-(2-aminoethyl)piperazin-1-yl]methyl}-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide