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CHEBI:195493 - GWARJD14

ChEBI IDCHEBI:195493
ChEBI NameGWARJD14
Stars
DefinitionA pyrrolopyrimidine that is 3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one substituted by [2-(2,5-difluoroanilino)-2-hydroxyethyl]sulfanediyl, ethyl, and phenyl groups at positions 2, 3, and 7, respectively. It inhibits androgen-induced ROS production.
Last Modified4 August 2023
SubmitterKalpana P
DownloadsMolfile
FormulaC22H20F2N4O2S
Net Charge0
Average Mass442.491
Monoisotopic Mass442.12750
SMILESCCn1c(SCC(O)Nc2cc(F)ccc2F)nc2c(-c3ccccc3)cnc2c1=O
InChIInChI=1S/C22H20F2N4O2S/c1-2-28-21(30)20-19(15(11-25-20)13-6-4-3-5-7-13)27-22(28)31-12-18(29)26-17-10-14(23)8-9-16(17)24/h3-11,18,25-26,29H,2,12H2,1H3
InChIKeyOVFIUXMZEUERSG-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)
GWARJD14 (CHEBI:195493) is a difluorobenzene (CHEBI:38582)
GWARJD14 (CHEBI:195493) is a hemiaminal (CHEBI:73080)
GWARJD14 (CHEBI:195493) is a organic sulfide (CHEBI:16385)
GWARJD14 (CHEBI:195493) is a pyrrolopyrimidine (CHEBI:38670)
GWARJD14 (CHEBI:195493) is a substituted aniline (CHEBI:48975)
IUPAC Name 
2-{[2-(2,5-difluoroanilino)-2-hydroxyethyl]sulfanyl}-3-ethyl-7-phenyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
Citations