A1AL4
Summary
| Name: | N-[(1S,2S)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| Formula: | C18 H18 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 378.388 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S,2S)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{S})-1-(4-methoxyphenyl)-2-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)C(C)c1nnn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C18H18N8O2/c1-10(16-23-25-26-24-16)14(11-3-5-12(28-2)6-4-11)22-18(27)15-13-7-8-19-17(13)21-9-20-15/h3-10,14H,1-2H3,(H,22,27)(H,19,20,21)(H,23,24,25,26)/t10-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | FNXGHSXJKMURIQ-HZMBPMFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@H](NC(=O)c2ncnc3[nH]ccc23)[C@H](C)c4[nH]nnn4 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[CH](NC(=O)c2ncnc3[nH]ccc23)[CH](C)c4[nH]nnn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1[nH]nnn1)[C@H](c2ccc(cc2)OC)NC(=O)c3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1[nH]nnn1)C(c2ccc(cc2)OC)NC(=O)c3c4cc[nH]c4ncn3 |
