A1ER9
Summary
| Name: | N-[5-[[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-1-methyl-pyrazole-4-carboxamide |
| Formula: | C27 H35 Cl N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 587.07 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-3-methoxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-1-methyl-pyrazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H35ClN8O5/c1-34(2)8-9-35(3)20-7-6-17(10-19(20)32-25(37)16-11-30-36(4)13-16)31-27-29-12-18(28)26(33-27)41-22-15-40-23-21(38-5)14-39-24(22)23/h6-7,10-13,21-24H,8-9,14-15H2,1-5H3,(H,32,37)(H,29,31,33)/t21-,22-,23-,24-/m1/s1 |
| InChIKey | InChI | 1.06 | KIFJZVSMYMSPGK-MOUTVQLLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)c5cnn(C)c5)c4)ncc3Cl |
| SMILES | CACTVS | 3.385 | CO[CH]1CO[CH]2[CH](CO[CH]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)c5cnn(C)c5)c4)ncc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)C(=O)Nc2cc(ccc2N(C)CCN(C)C)Nc3ncc(c(n3)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)C(=O)Nc2cc(ccc2N(C)CCN(C)C)Nc3ncc(c(n3)OC4COC5C4OCC5OC)Cl |
