FU9

3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid

Created: 2011-03-21
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count52
Aromatic Bond Count22
2D diagram of FU9
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Chemical Component Summary

Name3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid
SynonymsCX-5279
Systematic Name (OpenEye OEToolkits)3-(cyclopropylamino)-5-[[3-(trifluoromethyl)phenyl]amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
FormulaC22 H16 F3 N5 O2
Molecular Weight439.39
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1cc(ccc1)Nc5nc2cc(C(=O)O)ccc2c3c5nc(nc3)NC4CC4
SMILESCACTVS3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24
SMILESOpenEye OEToolkits1.7.0c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F
Canonical SMILESCACTVS3.370 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F
InChIInChI1.03 InChI=1S/C22H16F3N5O2/c23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19/h1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30)
InChIKeyInChI1.03 UXZATHOFDZQOMY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1682297
PubChem 49779959
ChEMBL CHEMBL1682297