A1A5Z
Summary
| Name: | N-ethyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea |
| Synonyms: | AVI-1500 |
| Formula: | C17 H19 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 353.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-ethyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea |
| OpenEye OEToolkits | 2.0.7 | 1-ethyl-3-[4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCNC(=O)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O |
| InChI | InChI | 1.06 | InChI=1S/C17H19N7O2/c1-2-18-17(26)21-11-6-3-5-10-13-15(22-14(10)11)19-9-20-16(13)23-24-8-4-7-12(24)25/h3,5-6,9H,2,4,7-8H2,1H3,(H2,18,21,26)(H2,19,20,22,23) |
| InChIKey | InChI | 1.06 | LEZGKDXUGJKABK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23 |
| SMILES | CACTVS | 3.385 | CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O |
