C68H99N25O6S2 — CID 160979830
N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]acetamide;N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen (PubChem CID 160979830) has the molecular formula C68H99N25O6S2 and a molecular weight of 1426.84 g/mol. Its IUPAC name is N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]acetamide;N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen.
| Compound Name | N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]acetamide;N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen |
|---|---|
| PubChem CID | 160979830 |
| Molecular Formula | C68H99N25O6S2 |
| Molecular Weight | 1426.84 g/mol |
| Exact Mass | 1425.77 |
| IUPAC Name | N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]acetamide;N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen |
| SMILES | CC(=O)NCC#Cc1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.Cc1ccc2nc(-c3nc(C#CCN4CCS(=O)(=O)CC4)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCNC(N)=O)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCNS(C)(=O)=O)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] |
| InChI | InChI=1S/C19H20N6O2S.C17H16N6O.C16H15N7O.C16H16N6O2S.16H2/c1-13-4-5-15-16(11-13)24-19(23-15)17-18(20)21-12-14(22-17)3-2-6-25-7-9-28(26,27)10-8-25;1-10-5-6-13-14(8-10)23-17(22-13)15-16(18)20-9-12(21-15)4-3-7-19-11(2)24;1-9-4-5-11-12(7-9)23-15(22-11)13-14(17)20-8-10(21-13)3-2-6-19-16(18)24;1-10-5-6-12-13(8-10)22-16(21-12)14-15(17)18-9-11(20-14)4-3-7-19-25(2,23)24;;;;;;;;;;;;;;;;/h4-5,11-12H,6-10H2,1H3,(H2,20,21)(H,23,24);5-6,8-9H,7H2,1-2H3,(H2,18,20)(H,19,24)(H,22,23);4-5,7-8H,6H2,1H3,(H2,17,20)(H,22,23)(H3,18,19,24);5-6,8-9,19H,7H2,1-2H3,(H2,17,18)(H,21,22);16*1H |
| InChIKey | SZJBWVCHILCDLH-UHFFFAOYSA-N |
| XLogP | 8.07 |
| TPSA | 489.69 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 101 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1426.84 |
| LogP ≤ 5 | 8.07 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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