A1A55
Summary
| Name: | N-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-N'-ethylurea |
| Synonyms: | AVI-4206 |
| Formula: | C19 H23 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 381.432 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-N'-ethylurea |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[(2,2-dimethyl-5-oxidanylidene-pyrrolidin-1-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]-3-ethyl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCNC(=O)Nc1cccc2c3c(ncnc3[NH]c21)NN1C(=O)CCC1(C)C |
| InChI | InChI | 1.06 | InChI=1S/C19H23N7O2/c1-4-20-18(28)23-12-7-5-6-11-14-16(24-15(11)12)21-10-22-17(14)25-26-13(27)8-9-19(26,2)3/h5-7,10H,4,8-9H2,1-3H3,(H2,20,23,28)(H2,21,22,24,25) |
| InChIKey | InChI | 1.06 | HBWCYQWGCNBURO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4C(=O)CCC4(C)C)c23 |
| SMILES | CACTVS | 3.385 | CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4C(=O)CCC4(C)C)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4C(=O)CCC4(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4C(=O)CCC4(C)C |
