L0G
Summary
| Name: | 2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM |
| Formula: | C19 H25 N7 O2 |
| Formal charge: | 2 |
| Formula weight: | 383.448 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-6-(morpholin-4-ium-4-ylmethyl)-1H-3,1-benzimidazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | 1-cyclopropyl-3-[3-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC1CC1)Nc2cnnc2c4[nH+]c3ccc(cc3n4)C[NH+]5CCOCC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3 |
| SMILES | CACTVS | 3.341 | O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5 |
| InChI | InChI | 1.03 | InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+2 |
| InChIKey | InChI | 1.03 | LOLPPWBBNUVNQZ-UHFFFAOYSA-P |
