0C8

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Summary

Name:4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
Formula:C18 H13 F3 N4 O3
Formal charge:0
Molecular weight:390.316 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
OpenEye OEToolkits1.7.64-[[4-[[2-(trifluoromethyloxy)phenyl]amino]pyrimidin-2-yl]amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)Oc1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
InChIInChI1.03InChI=1S/C18H13F3N4O3/c19-18(20,21)28-14-4-2-1-3-13(14)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
InChIKeyInChI1.03VKIURNGMKFWIQX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1
SMILESCACTVS3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)OC(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)OC(F)(F)F
171916
PDB entries from 2020-12-02