C104H116F2N22O10S5 — CID 159273985
N-(1-ethylsulfonylpiperidin-4-yl)-6-(5-methyl-3-pyridinyl)isoquinolin-8-amine;6-(3-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine (PubChem CID 159273985) has the molecular formula C104H116F2N22O10S5 and a molecular weight of 2032.55 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-6-(5-methyl-3-pyridinyl)isoquinolin-8-amine;6-(3-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine.
| Compound Name | N-(1-ethylsulfonylpiperidin-4-yl)-6-(5-methyl-3-pyridinyl)isoquinolin-8-amine;6-(3-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine |
|---|---|
| PubChem CID | 159273985 |
| Molecular Formula | C104H116F2N22O10S5 |
| Molecular Weight | 2032.55 g/mol |
| Exact Mass | 2030.78 |
| IUPAC Name | N-(1-ethylsulfonylpiperidin-4-yl)-6-(5-methyl-3-pyridinyl)isoquinolin-8-amine;6-(3-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-fluoro-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine |
| SMILES | CCCn1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cn1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccncc3F)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3cncc(F)c3)cc3ccncc23)CC1 |
| InChI | InChI=1S/C22H26N4O2S.C21H21N5O2S.C21H27N5O2S.2C20H21FN4O2S/c1-3-29(27,28)26-8-5-20(6-9-26)25-22-12-18(19-10-16(2)13-24-14-19)11-17-4-7-23-15-21(17)22;1-29(27,28)26-8-4-18(5-9-26)25-21-12-17(10-16-2-6-23-14-20(16)21)15-3-7-24-19(11-15)13-22;1-3-8-25-15-18(13-23-25)17-11-16-4-7-22-14-20(16)21(12-17)24-19-5-9-26(10-6-19)29(2,27)28;1-28(26,27)25-8-4-16(5-9-25)24-20-11-15(17-3-7-23-13-19(17)21)10-14-2-6-22-12-18(14)20;1-28(26,27)25-6-3-18(4-7-25)24-20-10-15(16-9-17(21)12-23-11-16)8-14-2-5-22-13-19(14)20/h4,7,10-15,20,25H,3,5-6,8-9H2,1-2H3;2-3,6-7,10-12,14,18,25H,4-5,8-9H2,1H3;4,7,11-15,19,24H,3,5-6,8-10H2,1-2H3;2-3,6-7,10-13,16,24H,4-5,8-9H2,1H3;2,5,8-13,18,24H,3-4,6-7H2,1H3 |
| InChIKey | KYBKWMZIAPHQAG-UHFFFAOYSA-N |
| XLogP | 16.72 |
| TPSA | 404.67 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 143 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2032.55 |
| LogP ≤ 5 | 16.72 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |