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CHEBI:144783 - PFE-PKIS 18

ChEBI IDCHEBI:144783
ChEBI NamePFE-PKIS 18
Stars
DefinitionA member of the class of pyrimidines that is pyrimidine which has been substituted at positions 2, 4, and 5 by (1-isopropyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino, [3-(methylsulfonyl)benzyl]amino, and trifluoromethyl groups, respectively.
Last Modified13 September 2019
Submitteralison.axtman
DownloadsMolfile
FormulaC24H24F3N5O3S
Net Charge0
Average Mass519.549
Monoisotopic Mass519.15520
SMILESCC(C)N1C(=O)Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)ccc21
InChIInChI=1S/C24H24F3N5O3S/c1-14(2)32-20-8-7-17(10-16(20)11-21(32)33)30-23-29-13-19(24(25,26)27)22(31-23)28-12-15-5-4-6-18(9-15)36(3,34)35/h4-10,13-14H,11-12H2,1-3H3,(H2,28,29,30,31)
InChIKeyOXZSOVAKZDHECN-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)
PFE-PKIS 18 (CHEBI:144783) is a (trifluoromethyl)benzenes (CHEBI:83565)
PFE-PKIS 18 (CHEBI:144783) is a oxindoles (CHEBI:38459)
PFE-PKIS 18 (CHEBI:144783) is a pyrimidines (CHEBI:39447)
PFE-PKIS 18 (CHEBI:144783) is a secondary amino compound (CHEBI:50995)
PFE-PKIS 18 (CHEBI:144783) is a sulfone (CHEBI:35850)
IUPAC Names 
5-{[4-{[3-(methylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1-(propan-2-yl)-1,3-dihydro-2H-indol-2-one
1-isopropyl-5-{[4-{[3-(methylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one