ML9
Summary
| Name: | 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one |
| Formula: | C22 H27 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 425.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one |
| OpenEye OEToolkits | 1.7.0 | 2-azanyl-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methyl-pyrido[2,3-d]pyrimidin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2C(=Cc1c(nc(nc1C)N)N2C3CCC(OCCO)CC3)c4ccc(OC)nc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@H]4CC[C@@H](CC4)OCCO)C2=O |
| SMILES | CACTVS | 3.370 | COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([CH]4CC[CH](CC4)OCCO)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3ccc(nc3)OC)C4CCC(CC4)OCCO |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3ccc(nc3)OC)C4CCC(CC4)OCCO |
| InChI | InChI | 1.03 | InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16- |
| InChIKey | InChI | 1.03 | XDLYKKIQACFMJG-WKILWMFISA-N |
