A1A00
Summary
| Name: | N-cyclopropyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea |
| Formula: | C18 H19 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 365.389 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-cyclopropyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea |
| OpenEye OEToolkits | 3.1.0.0 | 1-cyclopropyl-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 | 12.01 | O=C(NC1CC1)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O |
| InChI | InChI | 1.06 | InChI=1S/C18H19N7O2/c26-13-5-2-8-25(13)24-17-14-11-3-1-4-12(22-18(27)21-10-6-7-10)15(11)23-16(14)19-9-20-17/h1,3-4,9-10H,2,5-8H2,(H2,21,22,27)(H2,19,20,23,24) |
| InChIKey | InChI | 1.06 | ICIAISPSYYZBKM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NC1CC1)Nc2cccc3c2[nH]c4ncnc(NN5CCCC5=O)c34 |
| SMILES | CACTVS | 3.385 | O=C(NC1CC1)Nc2cccc3c2[nH]c4ncnc(NN5CCCC5=O)c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c3c([nH]c2c(c1)NC(=O)NC4CC4)ncnc3NN5CCCC5=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c3c([nH]c2c(c1)NC(=O)NC4CC4)ncnc3NN5CCCC5=O |
