AK3
Summary
| Name: | 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea |
| Formula: | C19 H17 F3 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 462.451 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea |
| OpenEye OEToolkits | 1.5.0 | 3-[5-[2-[(1-methylpyrazolo[5,4-e]pyrimidin-7-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)CCNc3ncnc2c3n(nc2)C)Nc4cc(ccc4)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nc3)c12 |
| SMILES | CACTVS | 3.341 | Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nc3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1c2c(cn1)ncnc2NCCc3cnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cn1c2c(cn1)ncnc2NCCc3cnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31) |
| InChIKey | InChI | 1.03 | UOLCZAFAGDOUFX-UHFFFAOYSA-N |
