3QW
Summary
| Name: | N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine |
| Formula: | C23 H28 N8 O |
| Formal charge: | 0 |
| Formula weight: | 432.521 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-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]-1-propan-2-yl-2-(1H-pyrazol-4-yl)pyrrolo[3,2-c]pyridin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C)C5CCN(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)C)c4)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29) |
| InChIKey | InChI | 1.03 | GZCREURYZWXRHS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2 |
| SMILES | CACTVS | 3.385 | COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC |
