9YV
Summary
| Name: | 4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide |
| Formula: | C26 H30 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 458.555 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]amino]-4-[(phenylmethyl)amino]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3)NCc4ccccc4)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C26H30N6O2/c1-32-13-11-21(12-14-32)31-26(34)19-7-9-20(10-8-19)30-24-15-23(22(17-29-24)25(27)33)28-16-18-5-3-2-4-6-18/h2-10,15,17,21H,11-14,16H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30) |
| InChIKey | InChI | 1.03 | NYSLPKXXILEKDL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(cn3)C(N)=O)cc2 |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(cn3)C(N)=O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4 |
