CHEBI:83432 - CD532

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name CD532
ChEBI ID CHEBI:83432
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Margaret Duesbury
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C26H25F3N8O
Net Charge 0
Average Mass 522.526
Monoisotopic Mass 522.21034
InChI InChI=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)
InChIKey GBMIFBVLJSCVJT-UHFFFAOYSA-N
SMILES C(=O)(NC1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=NNC(=C3)C4CCCC4)NC5=CC=CC(=C5)C(F)(F)F
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
1-[4-({4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]-3-[3-(trifluoromethyl)phenyl]urea ChEBI
CD 532 ChEBI
CD-532 ChEBI
Manual Xref Database
CJ5 PDBeChem
View more database links
Citation Waiting for Citations Type Source
25175806 PubMed citation SUBMITTER
Last Modified
26 November 2016