C159H167F5N44O18 — CID 157382997
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-6-fluoropyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-methyl-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-prop-2-enylpyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-prop-2-enyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 157382997) has the molecular formula C159H167F5N44O18 and a molecular weight of 3077.36 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-6-fluoropyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-methyl-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-prop-2-enylpyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-prop-2-enyl-6-(trifluoromethyl)pyridine-3-carboxamide.
| Compound Name | N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-6-fluoropyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-methyl-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-prop-2-enylpyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-prop-2-enyl-6-(trifluoromethyl)pyridine-3-carboxamide |
|---|---|
| PubChem CID | 157382997 |
| Molecular Formula | C159H167F5N44O18 |
| Molecular Weight | 3077.36 g/mol |
| Exact Mass | 3075.34 |
| IUPAC Name | N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-6-fluoropyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-methyl-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-prop-2-enylpyridine-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-prop-2-enyl-6-(trifluoromethyl)pyridine-3-carboxamide |
| SMILES | C=CCN(C(=O)c1ccc(C(F)(F)F)nc1)c1ccc(-c2nc3c([nH]2)c(=O)n(C2CC2)c(=O)n3CCC)cn1.C=CCN(C(=O)c1cccnc1)c1ccc(-c2nc3c([nH]2)c(=O)n(C2CC2)c(=O)n3CCC)cn1.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4ccc(F)nc4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(F)nc4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCCCC4)C(=O)c4ccc(C)nc4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCCCC4)C(=O)c4cccnc4)nc3)nc21 |
| InChI | InChI=1S/C30H36N8O3.C29H34N8O3.C26H24F3N7O3.C26H26FN7O3.C25H25N7O3.C23H22FN7O3/c1-3-13-37-27-25(29(40)38(30(37)41)23-10-11-23)33-26(34-27)21-9-12-24(32-18-21)36(17-16-35-14-5-4-6-15-35)28(39)22-8-7-20(2)31-19-22;1-2-13-36-26-24(28(39)37(29(36)40)22-9-10-22)32-25(33-26)20-8-11-23(31-19-20)35(17-16-34-14-4-3-5-15-34)27(38)21-7-6-12-30-18-21;1-3-11-34(23(37)16-5-9-18(30-14-16)26(27,28)29)19-10-6-15(13-31-19)21-32-20-22(33-21)35(12-4-2)25(39)36(24(20)38)17-7-8-17;1-2-11-32-23-21(25(36)34(26(32)37)18-7-8-18)30-22(31-23)16-6-10-20(29-12-16)33(14-15-3-4-15)24(35)17-5-9-19(27)28-13-17;1-3-12-30(23(33)17-6-5-11-26-14-17)19-10-7-16(15-27-19)21-28-20-22(29-21)31(13-4-2)25(35)32(24(20)34)18-8-9-18;1-3-10-30-20-18(22(33)31(23(30)34)15-6-7-15)27-19(28-20)13-5-9-17(26-11-13)29(2)21(32)14-4-8-16(24)25-12-14/h7-9,12,18-19,23H,3-6,10-11,13-17H2,1-2H3,(H,33,34);6-8,11-12,18-19,22H,2-5,9-10,13-17H2,1H3,(H,32,33);3,5-6,9-10,13-14,17H,1,4,7-8,11-12H2,2H3,(H,32,33);5-6,9-10,12-13,15,18H,2-4,7-8,11,14H2,1H3,(H,30,31);3,5-7,10-11,14-15,18H,1,4,8-9,12-13H2,2H3,(H,28,29);4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,27,28) |
| InChIKey | BLCKDMGIZDZNMW-UHFFFAOYSA-N |
| XLogP | 19.40 |
| TPSA | 719.10 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 226 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3077.36 |
| LogP ≤ 5 | 19.40 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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