W80
Summary
| Name: | 4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine |
| Formula: | C21 H24 N4 |
| Formal charge: | 0 |
| Formula weight: | 332.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine |
| OpenEye OEToolkits | 2.0.6 | 4-methyl-6-[2-[5-[4-(methylaminomethyl)phenyl]pyridin-3-yl]ethyl]pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H24N4/c1-15-9-20(25-21(22)10-15)8-5-17-11-19(14-24-13-17)18-6-3-16(4-7-18)12-23-2/h3-4,6-7,9-11,13-14,23H,5,8,12H2,1-2H3,(H2,22,25) |
| InChIKey | InChI | 1.03 | DWEUCJPXVJGNQN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2 |
| SMILES | CACTVS | 3.385 | CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC |
