A1H62
Summary
| Name: | 4-[3-[[(1~{S})-1-(3-bromophenyl)-3-[2-(2-morpholin-4-ylethoxy)ethylamino]-3-oxidanylidene-propyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-5-cyano-thieno[2,3-b]pyridine-2-carboxylic acid |
| Formula: | C33 H35 Br N8 O6 S |
| Formal charge: | 0 |
| Formula weight: | 751.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3-[[(1~{S})-1-(3-bromophenyl)-3-[2-(2-morpholin-4-ylethoxy)ethylamino]-3-oxidanylidene-propyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-5-cyano-thieno[2,3-b]pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H35BrN8O6S/c34-22-3-1-2-20(14-22)26(16-28(43)36-5-10-47-11-7-41-8-12-48-13-9-41)38-31(44)29-24-19-42(6-4-25(24)39-40-29)30-21(17-35)18-37-32-23(30)15-27(49-32)33(45)46/h1-3,14-15,18,26H,4-13,16,19H2,(H,36,43)(H,38,44)(H,39,40)(H,45,46)/t26-/m0/s1 |
| InChIKey | InChI | 1.06 | RJANKZNKWUTXJN-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1sc2ncc(C#N)c(N3CCc4[nH]nc(C(=O)N[C@@H](CC(=O)NCCOCCN5CCOCC5)c6cccc(Br)c6)c4C3)c2c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1sc2ncc(C#N)c(N3CCc4[nH]nc(C(=O)N[CH](CC(=O)NCCOCCN5CCOCC5)c6cccc(Br)c6)c4C3)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)[C@H](CC(=O)NCCOCCN2CCOCC2)NC(=O)c3c4c([nH]n3)CCN(C4)c5c6cc(sc6ncc5C#N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)C(CC(=O)NCCOCCN2CCOCC2)NC(=O)c3c4c([nH]n3)CCN(C4)c5c6cc(sc6ncc5C#N)C(=O)O |
