C84H77N23O15 — CID 157215461
3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one (PubChem CID 157215461) has the molecular formula C84H77N23O15 and a molecular weight of 1648.69 g/mol. Its IUPAC name is 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one.
| Compound Name | 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one |
|---|---|
| PubChem CID | 157215461 |
| Molecular Formula | C84H77N23O15 |
| Molecular Weight | 1648.69 g/mol |
| Exact Mass | 1647.60 |
| IUPAC Name | 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one |
| SMILES | CCOc1cc(-c2ccn[nH]2)ccc1-c1nc2c(c(=O)[nH]1)CC=N2.CCOc1cc(C(=O)Cc2ccccc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(N)=O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1 |
| InChI | InChI=1S/C21H18N4O3.C18H19N5O3.C17H15N5O2.C14H13N5O3.C14H12N4O4/c1-2-28-17-11-14(16(26)10-13-6-4-3-5-7-13)8-9-15(17)19-24-20-18(21(27)25-19)22-12-23-20;1-2-26-13-9-11(18(25)23-7-3-4-8-23)5-6-12(13)15-21-16-14(17(24)22-15)19-10-20-16;1-2-24-14-9-10(13-6-8-19-22-13)3-4-11(14)16-20-15-12(5-7-18-15)17(23)21-16;1-2-22-9-5-7(11(15)20)3-4-8(9)12-18-13-10(14(21)19-12)16-6-17-13;1-2-22-9-5-7(14(20)21)3-4-8(9)11-17-12-10(13(19)18-11)15-6-16-12/h3-9,11-12H,2,10H2,1H3,(H2,22,23,24,25,27);5-6,9-10H,2-4,7-8H2,1H3,(H2,19,20,21,22,24);3-4,6-9H,2,5H2,1H3,(H,19,22)(H,20,21,23);3-6H,2H2,1H3,(H2,15,20)(H2,16,17,18,19,21);3-6H,2H2,1H3,(H,20,21)(H2,15,16,17,18,19) |
| InChIKey | ASJAIFFMPJTLTB-UHFFFAOYSA-N |
| XLogP | 9.79 |
| TPSA | 548.43 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 122 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1648.69 |
| LogP ≤ 5 | 9.79 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 25 |