C121H130N26O13S6 — CID 158723625
7-(4-butylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-ethylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-methylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-propylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 158723625) has the molecular formula C121H130N26O13S6 and a molecular weight of 2348.94 g/mol. Its IUPAC name is 7-(4-butylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-ethylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-methylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-propylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
| Compound Name | 7-(4-butylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-ethylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-methylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-propylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one |
|---|---|
| PubChem CID | 158723625 |
| Molecular Formula | C121H130N26O13S6 |
| Molecular Weight | 2348.94 g/mol |
| Exact Mass | 2346.86 |
| IUPAC Name | 7-(4-butylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-ethylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-methylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-(4-propylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one |
| SMILES | CC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.CCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.CCCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.CCCCC1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCC(N2CCCC2=O)CC1.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCC(N2CCCCC2)CC1 |
| InChI | InChI=1S/C22H25N5O2S.C21H21N5O3S.C21H24N4O2S.C20H22N4O2S.C19H20N4O2S.C18H18N4O2S/c28-21-19-18(24-20(25-21)17-6-2-3-9-23-17)16(14-30-19)22(29)27-12-7-15(8-13-27)26-10-4-1-5-11-26;27-16-5-3-9-26(16)13-6-10-25(11-7-13)21(29)14-12-30-18-17(14)23-19(24-20(18)28)15-4-1-2-8-22-15;1-2-3-6-14-8-11-25(12-9-14)21(27)15-13-28-18-17(15)23-19(24-20(18)26)16-7-4-5-10-22-16;1-2-5-13-7-10-24(11-8-13)20(26)14-12-27-17-16(14)22-18(23-19(17)25)15-6-3-4-9-21-15;1-2-12-6-9-23(10-7-12)19(25)13-11-26-16-15(13)21-17(22-18(16)24)14-5-3-4-8-20-14;1-11-5-8-22(9-6-11)18(24)12-10-25-15-14(12)20-16(21-17(15)23)13-4-2-3-7-19-13/h2-3,6,9,14-15H,1,4-5,7-8,10-13H2,(H,24,25,28);1-2,4,8,12-13H,3,5-7,9-11H2,(H,23,24,28);4-5,7,10,13-14H,2-3,6,8-9,11-12H2,1H3,(H,23,24,26);3-4,6,9,12-13H,2,5,7-8,10-11H2,1H3,(H,22,23,25);3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,21,22,24);2-4,7,10-11H,5-6,8-9H2,1H3,(H,20,21,23) |
| InChIKey | IKFKUYLJHPFWRR-UHFFFAOYSA-N |
| XLogP | 19.43 |
| TPSA | 497.25 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 166 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2348.94 |
| LogP ≤ 5 | 19.43 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 32 |