H6G
Summary
| Name: | N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine |
| Formula: | C20 H24 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 396.443 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine |
| OpenEye OEToolkits | 2.0.6 | 3-[[6-(4-prop-2-enoyl-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 | C1CCN(CCN1C(=O)/C=C)c2cc(NCCC(=O)O)nc(n2)c3ccccn3 |
| InChI | InChI | 1.03 | InChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24) |
| InChIKey | InChI | 1.03 | GQZPLTPYSQYTFB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)C(=O)C=C |
| SMILES | CACTVS | 3.385 | OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)C(=O)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O |
