A1A54
Summary
| Name: | N-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}acetamide |
| Synonyms: | AVI-1501 |
| Formula: | C16 H16 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 324.337 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(=O)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O |
| InChI | InChI | 1.06 | InChI=1S/C16H16N6O2/c1-9(23)19-11-5-2-4-10-13-15(20-14(10)11)17-8-18-16(13)21-22-7-3-6-12(22)24/h2,4-5,8H,3,6-7H2,1H3,(H,19,23)(H2,17,18,20,21) |
| InChIKey | InChI | 1.06 | WWBFXZHFHQEKKC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23 |
| SMILES | CACTVS | 3.385 | CC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O |
