3QY
Summary
| Name: | N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine |
| Formula: | C20 H22 N8 O |
| Formal charge: | 0 |
| Formula weight: | 390.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine |
| OpenEye OEToolkits | 1.7.6 | N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2)c3)c4)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27) |
| InChIKey | InChI | 1.03 | ZYQLGVMUVCWJRA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2 |
| SMILES | CACTVS | 3.385 | COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3 |
