AK4
Summary
| Name: | (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid |
| Formula: | C19 H17 Cl N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 472.908 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ncc(s1)CCNc3ncnc2c3n(nc2)CC(=O)O)Nc4cccc(Cl)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(Cl)c4)nc3)c12 |
| SMILES | CACTVS | 3.341 | OC(=O)Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(Cl)c4)nc3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4CC(=O)O)ncn3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4CC(=O)O)ncn3 |
| InChI | InChI | 1.03 | InChI=1S/C19H17ClN8O3S/c20-11-2-1-3-12(6-11)26-18(31)27-19-22-7-13(32-19)4-5-21-17-16-14(23-10-24-17)8-25-28(16)9-15(29)30/h1-3,6-8,10H,4-5,9H2,(H,29,30)(H,21,23,24)(H2,22,26,27,31) |
| InChIKey | InChI | 1.03 | WRGKHKVUWQKICT-UHFFFAOYSA-N |
