FU9
Summary
Name: | 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid |
Synonyms: | CX-5279 |
Formula: | C22 H16 F3 N5 O2 |
Formal charge: | 0 |
Formula weight: | 439.39 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid |
OpenEye OEToolkits | 1.7.0 | 3-(cyclopropylamino)-5-[[3-(trifluoromethyl)phenyl]amino]pyrimido[4,5-c]quinoline-8-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)Nc5nc2cc(C(=O)O)ccc2c3c5nc(nc3)NC4CC4 |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24 |
SMILES | CACTVS | 3.370 | OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F |
InChI | InChI | 1.03 | 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) |
InChIKey | InChI | 1.03 | UXZATHOFDZQOMY-UHFFFAOYSA-N |