NHJ
4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide
Created: | 2012-01-25 |
Last modified: | 2012-01-25 |
Find Related PDB Entry |
---|
Find related ligands: |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 41 |
Chiral Atom Count | 0 |
Bond Count | 43 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
---|---|
Name | 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide |
Systematic Name (OpenEye OEToolkits) | 4-[[4-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-2-yl]amino]benzamide |
Formula | C18 H14 F3 N5 O |
Molecular Weight | 373.332 |
Type | NON-POLYMER |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3 |
SMILES | CACTVS | 3.370 | NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N)C(F)(F)F |
Canonical SMILES | CACTVS | 3.370 | NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C18H14F3N5O/c19-18(20,21)12-2-1-3-14(10-12)24-15-8-9-23-17(26-15)25-13-6-4-11(5-7-13)16(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26) |
InChIKey | InChI | 1.03 | WTPGNNPEEJSILJ-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
---|---|
PubChem | 60138155 |
ChEMBL | CHEMBL3899351 |