C86H124F3N31O6 — CID 161115434
5-amino-N-cyclobutyl-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-N-cyclopentyl-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-N-(2-methoxyethyl)-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide;5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(3,3,3-trifluoropropyl)pyrazine-2-carboxamide;molecular hydrogen (PubChem CID 161115434) has the molecular formula C86H124F3N31O6 and a molecular weight of 1745.14 g/mol. Its IUPAC name is 5-amino-N-cyclobutyl-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-N-cyclopentyl-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-N-(2-methoxyethyl)-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide;5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(3,3,3-trifluoropropyl)pyrazine-2-carboxamide;molecular hydrogen.
| Compound Name | 5-amino-N-cyclobutyl-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-N-cyclopentyl-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-N-(2-methoxyethyl)-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide;5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(3,3,3-trifluoropropyl)pyrazine-2-carboxamide;molecular hydrogen |
|---|---|
| PubChem CID | 161115434 |
| Molecular Formula | C86H124F3N31O6 |
| Molecular Weight | 1745.14 g/mol |
| Exact Mass | 1744.03 |
| IUPAC Name | 5-amino-N-cyclobutyl-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-N-cyclopentyl-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-N-(2-methoxyethyl)-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxamide;5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide;5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(3,3,3-trifluoropropyl)pyrazine-2-carboxamide;molecular hydrogen |
| SMILES | COCCNC(=O)c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.Cc1ccc2nc(-c3nc(C(=O)NC4CCC4)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C(=O)NC4CCCC4)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C(=O)NCCC(F)(F)F)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C(=O)NCc4cccnc4)cnc3N)[nH]c2c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C19H17N7O.C18H20N6O.C17H18N6O.C16H15F3N6O.C16H18N6O2.18H2/c1-11-4-5-13-14(7-11)26-18(25-13)16-17(20)22-10-15(24-16)19(27)23-9-12-3-2-6-21-8-12;1-10-6-7-12-13(8-10)24-17(23-12)15-16(19)20-9-14(22-15)18(25)21-11-4-2-3-5-11;1-9-5-6-11-12(7-9)23-16(22-11)14-15(18)19-8-13(21-14)17(24)20-10-3-2-4-10;1-8-2-3-9-10(6-8)25-14(24-9)12-13(20)22-7-11(23-12)15(26)21-5-4-16(17,18)19;1-9-3-4-10-11(7-9)22-15(21-10)13-14(17)19-8-12(20-13)16(23)18-5-6-24-2;;;;;;;;;;;;;;;;;;/h2-8,10H,9H2,1H3,(H2,20,22)(H,23,27)(H,25,26);6-9,11H,2-5H2,1H3,(H2,19,20)(H,21,25)(H,23,24);5-8,10H,2-4H2,1H3,(H2,18,19)(H,20,24)(H,22,23);2-3,6-7H,4-5H2,1H3,(H2,20,22)(H,21,26)(H,24,25);3-4,7-8H,5-6H2,1-2H3,(H2,17,19)(H,18,23)(H,21,22);18*1H |
| InChIKey | UKGGXCRTUYXLND-UHFFFAOYSA-N |
| XLogP | 15.32 |
| TPSA | 570.02 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 126 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1745.14 |
| LogP ≤ 5 | 15.32 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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