H6M
Summary
| Name: | N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine |
| Synonyms: | hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid |
| Formula: | C19 H24 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 400.432 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine |
| OpenEye OEToolkits | 2.0.6 | 3-[[6-[4-(2-oxidanylethanoyl)-1,4-diazepan-1-yl]-2-pyridin-2-yl-pyrimidin-4-yl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(O)CCNc2cc(N1CCCN(C(=O)CO)CC1)nc(n2)c3ccccn3 |
| InChI | InChI | 1.03 | InChI=1S/C19H24N6O4/c26-13-17(27)25-9-3-8-24(10-11-25)16-12-15(21-7-5-18(28)29)22-19(23-16)14-4-1-2-6-20-14/h1-2,4,6,12,26H,3,5,7-11,13H2,(H,28,29)(H,21,22,23) |
| InChIKey | InChI | 1.03 | BFXYLSMGFITUJF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3 |
| SMILES | CACTVS | 3.385 | OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O |
