C98H88Cl3N31O8S — CID 158585047
3-amino-6-(7-chloro-3H-benzimidazol-5-yl)-5-(3-methylpyrazol-1-yl)-N-(morpholin-4-ylmethyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrrol-3-yl)-N-[(2-oxopiperidin-1-yl)methyl]pyrazine-2-carboxamide;3-amino-N-(4-cyanophenyl)-6-(8-methylquinolin-6-yl)-5-(5-methyl-1,3-thiazol-2-yl)pyrazine-2-carboxamide;ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate (PubChem CID 158585047) has the molecular formula C98H88Cl3N31O8S and a molecular weight of 1966.42 g/mol. Its IUPAC name is 3-amino-6-(7-chloro-3H-benzimidazol-5-yl)-5-(3-methylpyrazol-1-yl)-N-(morpholin-4-ylmethyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrrol-3-yl)-N-[(2-oxopiperidin-1-yl)methyl]pyrazine-2-carboxamide;3-amino-N-(4-cyanophenyl)-6-(8-methylquinolin-6-yl)-5-(5-methyl-1,3-thiazol-2-yl)pyrazine-2-carboxamide;ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate.
| Compound Name | 3-amino-6-(7-chloro-3H-benzimidazol-5-yl)-5-(3-methylpyrazol-1-yl)-N-(morpholin-4-ylmethyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrrol-3-yl)-N-[(2-oxopiperidin-1-yl)methyl]pyrazine-2-carboxamide;3-amino-N-(4-cyanophenyl)-6-(8-methylquinolin-6-yl)-5-(5-methyl-1,3-thiazol-2-yl)pyrazine-2-carboxamide;ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate |
|---|---|
| PubChem CID | 158585047 |
| Molecular Formula | C98H88Cl3N31O8S |
| Molecular Weight | 1966.42 g/mol |
| Exact Mass | 1963.62 |
| IUPAC Name | 3-amino-6-(7-chloro-3H-benzimidazol-5-yl)-5-(3-methylpyrazol-1-yl)-N-(morpholin-4-ylmethyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrrol-3-yl)-N-[(2-oxopiperidin-1-yl)methyl]pyrazine-2-carboxamide;3-amino-N-(4-cyanophenyl)-6-(8-methylquinolin-6-yl)-5-(5-methyl-1,3-thiazol-2-yl)pyrazine-2-carboxamide;ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate |
| SMILES | CCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3cn(C)cn3)nc2N)cc1.Cc1ccn(-c2nc(N)c(C(=O)NCN3CCOCC3)nc2-c2cc(Cl)c3nc[nH]c3c2)n1.Cc1cnc(-c2nc(N)c(C(=O)Nc3ccc(C#N)cc3)nc2-c2cc(C)c3ncccc3c2)s1.Cn1ccc(-c2nc(N)c(C(=O)NCN3CCCCC3=O)nc2-c2cc(Cl)c3ncccc3c2)c1 |
| InChI | InChI=1S/C26H23ClN8O3.C26H19N7OS.C25H24ClN7O2.C21H22ClN9O2/c1-3-38-26(37)15-6-4-14(5-7-15)10-29-25(36)23-24(28)33-22(19-12-35(2)13-30-19)21(32-23)16-8-17-11-31-34-20(17)18(27)9-16;1-14-10-18(11-17-4-3-9-29-20(14)17)21-22(26-30-13-15(2)35-26)33-24(28)23(32-21)25(34)31-19-7-5-16(12-27)6-8-19;1-32-10-7-16(13-32)21-22(17-11-15-5-4-8-28-20(15)18(26)12-17)30-23(24(27)31-21)25(35)29-14-33-9-3-2-6-19(33)34;1-12-2-3-31(29-12)20-16(13-8-14(22)17-15(9-13)24-10-25-17)27-18(19(23)28-20)21(32)26-11-30-4-6-33-7-5-30/h4-9,11-13H,3,10H2,1-2H3,(H2,28,33)(H,29,36)(H,31,34);3-11,13H,1-2H3,(H2,28,33)(H,31,34);4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H2,27,31)(H,29,35);2-3,8-10H,4-7,11H2,1H3,(H2,23,28)(H,24,25)(H,26,32) |
| InChIKey | HTSLFMKTVPXUJF-UHFFFAOYSA-N |
| XLogP | 14.30 |
| TPSA | 543.07 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 141 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1966.42 |
| LogP ≤ 5 | 14.30 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 33 |