C111H99Cl5N34S5 — CID 158803881
5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrolidin-3-yl)sulfanylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine (PubChem CID 158803881) has the molecular formula C111H99Cl5N34S5 and a molecular weight of 2246.85 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrolidin-3-yl)sulfanylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine.
| Compound Name | 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrolidin-3-yl)sulfanylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine |
|---|---|
| PubChem CID | 158803881 |
| Molecular Formula | C111H99Cl5N34S5 |
| Molecular Weight | 2246.85 g/mol |
| Exact Mass | 2242.58 |
| IUPAC Name | 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrolidin-3-yl)sulfanylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine |
| SMILES | CN1CC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1.CN1CCC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1.CN1CCC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)CC1.Cn1ccc(-c2nc(N)c(Sc3ccccc3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(Sc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1 |
| InChI | InChI=1S/C23H24ClN7S.C23H17ClN6S.C22H22ClN7S.C22H16ClN7S.C21H20ClN7S/c1-30-9-5-16(6-10-30)32-23-22(25)27-21(18-7-11-31(2)29-18)20(28-23)15-12-14-4-3-8-26-19(14)17(24)13-15;1-30-11-9-18(29-30)21-20(15-12-14-6-5-10-26-19(14)17(24)13-15)28-23(22(25)27-21)31-16-7-3-2-4-8-16;1-29-8-5-15(12-29)31-22-21(24)26-20(17-6-9-30(2)28-17)19(27-22)14-10-13-4-3-7-25-18(13)16(23)11-14;1-30-9-6-17(29-30)20-19(14-10-13-4-2-8-26-18(13)16(23)11-14)28-22(21(24)27-20)31-15-5-3-7-25-12-15;1-28-10-14(11-28)30-21-20(23)25-19(16-5-7-29(2)27-16)18(26-21)13-8-12-4-3-6-24-17(12)15(22)9-13/h3-4,7-8,11-13,16H,5-6,9-10H2,1-2H3,(H2,25,27);2-13H,1H3,(H2,25,27);3-4,6-7,9-11,15H,5,8,12H2,1-2H3,(H2,24,26);2-12H,1H3,(H2,24,27);3-9,14H,10-11H2,1-2H3,(H2,23,25) |
| InChIKey | ITVFEWDRNOMLBJ-UHFFFAOYSA-N |
| XLogP | 22.73 |
| TPSA | 435.16 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 155 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2246.85 |
| LogP ≤ 5 | 22.73 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 39 |