K0I
Summary
| Name: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid |
| Synonyms: | 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid |
| Formula: | C22 H23 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 389.45 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-beta-alanine |
| OpenEye OEToolkits | 1.7.6 | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCNc2nc(c1ncccc1)nc(c2)N3CCc4c(CC3)cccc4 |
| InChI | InChI | 1.03 | InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26) |
| InChIKey | InChI | 1.03 | AVZCPICCWKMZDT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3 |
| SMILES | CACTVS | 3.385 | OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCC(=O)O |
