EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:39085 - linkable pelitinib analogue

ChEBI IDCHEBI:39085
ChEBI Namelinkable pelitinib analogue
Stars
DefinitionAn analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl.
Last Modified22 August 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC24H25ClFN5O2
Net Charge0
Average Mass469.948
Monoisotopic Mass469.16808
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN
InChIInChI=1S/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)
InChIKeyDJCJFPLICHHEEL-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 pelitinib analogue (CHEBI:39085) has functional parent pelitinib (CHEBI:38927)
linkable pelitinib analogue (CHEBI:39085) is a aminoquinoline (CHEBI:36709)
linkable pelitinib analogue (CHEBI:39085) is a monocarboxylic acid amide (CHEBI:29347)
linkable pelitinib analogue (CHEBI:39085) is a nitrile (CHEBI:18379)
linkable pelitinib analogue (CHEBI:39085) is a organochlorine compound (CHEBI:36683)
linkable pelitinib analogue (CHEBI:39085) is a organofluorine compound (CHEBI:37143)
IUPAC Name 
6-amino-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}hexanamide