AK7
Summary
| Name: | 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea |
| Formula: | C17 H15 Br F3 N7 O S |
| Formal charge: | 0 |
| Formula weight: | 502.312 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea |
| OpenEye OEToolkits | 1.5.0 | 3-[5-[2-[(6-amino-5-bromo-pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ncc(s1)CCNc2ncnc(N)c2Br)Nc3cccc(c3)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br |
| SMILES | CACTVS | 3.341 | Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C17H15BrF3N7OS/c18-12-13(22)25-8-26-14(12)23-5-4-11-7-24-16(30-11)28-15(29)27-10-3-1-2-9(6-10)17(19,20)21/h1-3,6-8H,4-5H2,(H3,22,23,25,26)(H2,24,27,28,29) |
| InChIKey | InChI | 1.03 | RLZZNXXMMUZRIT-UHFFFAOYSA-N |
