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CHEBI:83432 - CD532

ChEBI IDCHEBI:83432
ChEBI NameCD532
Stars
DefinitionA member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3.
Last Modified26 November 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC26H25F3N8O
Net Charge0
Average Mass522.535
Monoisotopic Mass522.21034
SMILESO=C(Nc1ccc(Nc2nccc(Nc3cc(C4CCCC4)nn3)n2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)
InChIKeyGBMIFBVLJSCVJT-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
CD532 (CHEBI:83432) has role antineoplastic agent (CHEBI:35610)
CD532 (CHEBI:83432) is a aminopyrimidine (CHEBI:38338)
CD532 (CHEBI:83432) is a cyclopentanes (CHEBI:23493)
CD532 (CHEBI:83432) is a phenylureas (CHEBI:134043)
CD532 (CHEBI:83432) is a pyrazoles (CHEBI:26410)
CD532 (CHEBI:83432) is a secondary amino compound (CHEBI:50995)
Synonyms  Source
CD-532ChEBI
CD 532ChEBI
1-[4-({4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]-3-[3-(trifluoromethyl)phenyl]ureaChEBI
Manual XrefsDatabases
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Citations