3QS
Summary
| Name: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine |
| Formula: | C22 H28 N6 O |
| Formal charge: | 0 |
| Formula weight: | 392.497 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine |
| OpenEye OEToolkits | 1.7.6 | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1ccc(nc1N2CCC(OC)CC2)Nc3ncc4c(c3)n(cc4)C5CCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C22H28N6O/c1-29-18-8-11-27(12-9-18)22-23-10-6-20(26-22)25-21-14-19-16(15-24-21)7-13-28(19)17-4-2-3-5-17/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,23,24,25,26) |
| InChIKey | InChI | 1.03 | BYMFSZLMPVZBJV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn3)C5CCCC5)n2 |
| SMILES | CACTVS | 3.385 | COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn3)C5CCCC5)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COC1CCN(CC1)c2nccc(n2)Nc3cc4c(ccn4C5CCCC5)cn3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC1CCN(CC1)c2nccc(n2)Nc3cc4c(ccn4C5CCCC5)cn3 |
