EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:90530 - 9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine

ChEBI IDCHEBI:90530
ChEBI Name9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine
Stars
ASCII Name9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
DefinitionA member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively.
Last Modified8 July 2016
Submittermziehm
DownloadsMolfile
FormulaC23H23FN6O
Net Charge0
Average Mass418.476
Monoisotopic Mass418.19174
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyIMFVPVKPQOQCBY-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
c-Jun N-terminal kinase inhibitor  An EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor that inhibits the action of c-Jun N-terminal kinase.
ChEBI Ontology
Outgoing Relation(s)
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine (CHEBI:90530) has role c-Jun N-terminal kinase inhibitor (CHEBI:90172)
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine (CHEBI:90530) is a cyclopentanes (CHEBI:23493)
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine (CHEBI:90530) is a monofluorobenzenes (CHEBI:83575)
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine (CHEBI:90530) is a monomethoxybenzene (CHEBI:25235)
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine (CHEBI:90530) is a purines (CHEBI:26401)
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine (CHEBI:90530) is a secondary amino compound (CHEBI:50995)
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine (CHEBI:90530) is a substituted aniline (CHEBI:48975)
IUPAC Name 
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)-9H-purine-2,8-diamine
Manual XrefsDatabases
JBIPDBeChem
Registry NumbersSources
Reaxys:12671863Reaxys
Citations