EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:83962 - NVP-BHS345

ChEBI IDCHEBI:83962
ChEBI NameNVP-BHS345
Stars
DefinitionA member of the class of imidazoquinolines that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a pyrimidin-5-yl group.
Last Modified6 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC25H20N6O
Net Charge0
Average Mass420.476
Monoisotopic Mass420.16986
SMILESCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cncnc4)ccc3ncc21
InChIInChI=1S/C25H20N6O/c1-25(2,14-26)18-5-7-19(8-6-18)31-23-20-10-16(17-11-27-15-28-12-17)4-9-21(20)29-13-22(23)30(3)24(31)32/h4-13,15H,1-3H3
InChIKeyWFCPNAZSGVZANE-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
NVP-BHS345 (CHEBI:83962) is a imidazoquinoline (CHEBI:38776)
NVP-BHS345 (CHEBI:83962) is a nitrile (CHEBI:18379)
NVP-BHS345 (CHEBI:83962) is a pyrimidines (CHEBI:39447)
NVP-BHS345 (CHEBI:83962) is a ureas (CHEBI:47857)
IUPAC Name 
2-methyl-2-{4-[3-methyl-2-oxo-8-(pyrimidin-5-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile