YOW
Summary
| Name: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[2-(1H-1,2,3-triazol-5-yl)ethoxy]ethan-1-one |
| Formula: | C21 H23 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 405.453 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[2-(1H-1,2,3-triazol-5-yl)ethoxy]ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[2-(2,3-dihydro-1~{H}-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(1~{H}-1,2,3-triazol-5-yl)ethoxy]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(COCCc1cnn[NH]1)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1 |
| InChI | InChI | 1.06 | InChI=1S/C21H23N7O2/c29-20(13-30-6-5-17-10-23-27-26-17)28-11-16-9-22-21(25-19(16)12-28)24-18-7-14-3-1-2-4-15(14)8-18/h1-4,9-10,18H,5-8,11-13H2,(H,22,24,25)(H,23,26,27) |
| InChIKey | InChI | 1.06 | ILOFWCAZDNILKY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(COCCc1[nH]nnc1)N2Cc3cnc(NC4Cc5ccccc5C4)nc3C2 |
| SMILES | CACTVS | 3.385 | O=C(COCCc1[nH]nnc1)N2Cc3cnc(NC4Cc5ccccc5C4)nc3C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CN(C4)C(=O)COCCc5cnn[nH]5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CN(C4)C(=O)COCCc5cnn[nH]5 |
