C112H89Cl5N30 — CID 157325849
3-but-2-ynyl-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-cyclobutyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-cyclopropyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylpyrazin-2-amine (PubChem CID 157325849) has the molecular formula C112H89Cl5N30 and a molecular weight of 2032.42 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-cyclobutyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-cyclopropyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylpyrazin-2-amine.
| Compound Name | 3-but-2-ynyl-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-cyclobutyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-cyclopropyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylpyrazin-2-amine |
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| PubChem CID | 157325849 |
| Molecular Formula | C112H89Cl5N30 |
| Molecular Weight | 2032.42 g/mol |
| Exact Mass | 2028.63 |
| IUPAC Name | 3-but-2-ynyl-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-cyclobutyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-cyclopropyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylpyrazin-2-amine |
| SMILES | CC#CCc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N.Cn1ccc(-c2nc(N)c(-c3ccc4ccccc4c3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(-c3ccccc3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(C3CC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(C3CCC3)nc2-c2cc(Cl)c3ncccc3c2)n1 |
| InChI | InChI=1S/C27H19ClN6.C23H17ClN6.C21H19ClN6.C21H17ClN6.C20H17ClN6/c1-34-12-10-22(33-34)26-24(20-14-18-7-4-11-30-23(18)21(28)15-20)31-25(27(29)32-26)19-9-8-16-5-2-3-6-17(16)13-19;1-30-11-9-18(29-30)22-20(16-12-15-8-5-10-26-19(15)17(24)13-16)27-21(23(25)28-22)14-6-3-2-4-7-14;1-28-9-7-16(27-28)20-18(25-19(21(23)26-20)12-4-2-5-12)14-10-13-6-3-8-24-17(13)15(22)11-14;1-3-4-7-17-21(23)26-20(16-8-10-28(2)27-16)19(25-17)14-11-13-6-5-9-24-18(13)15(22)12-14;1-27-8-6-15(26-27)19-17(24-18(11-4-5-11)20(22)25-19)13-9-12-3-2-7-23-16(12)14(21)10-13/h2-15H,1H3,(H2,29,32);2-13H,1H3,(H2,25,28);3,6-12H,2,4-5H2,1H3,(H2,23,26);5-6,8-12H,7H2,1-2H3,(H2,23,26);2-3,6-11H,4-5H2,1H3,(H2,22,25) |
| InChIKey | BESCCMLBNCVBSI-UHFFFAOYSA-N |
| XLogP | 23.84 |
| TPSA | 412.55 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 147 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2032.42 |
| LogP ≤ 5 | 23.84 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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