2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile

C117H123ClF2N19O13S5- — CID 159125186

About 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile

2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile (PubChem CID 159125186) has the molecular formula C117H123ClF2N19O13S5- and a molecular weight of 2237.17 g/mol. Its IUPAC name is 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile
• PubChem CID: 159125186
• Molecular Formula: C117H123ClF2N19O13S5-
• Molecular Weight: 2237.17 g/mol
• Exact Mass: 2234.78
• IUPAC Name: 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile
• SMILES: CCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)ccc3F)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(Cl)c(C#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)OCCO4)cc3ccncc23)CC1.CCS(=O)(=O)NC1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.COc1ccc(-c2cc(NC3CCNCC3)c3cnccc3c2)cc1C#N.CS(=O)[O-]
• InChI: InChI=1S/C24H25FN4O2S.C24H27N3O4S.C23H23ClN4O2S.C23H23FN4O2S.C22H22N4O.CH4O2S/c1-2-32(30,31)29-21-6-4-20(5-7-21)28-24-13-18(12-17-9-10-27-15-22(17)24)16-3-8-23(25)19(11-16)14-26;1-2-32(28,29)27-9-6-20(7-10-27)26-22-14-19(13-18-5-8-25-16-21(18)22)17-3-4-23-24(15-17)31-12-11-30-23;1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25;1-2-31(29,30)28-9-6-19(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)20-11-16(14-25)3-4-22(20)24;1-27-22-3-2-15(10-18(22)13-23)17-11-16-4-7-25-14-20(16)21(12-17)26-19-5-8-24-9-6-19;1-4(2)3/h3,8-13,15,20-21,28-29H,2,4-7H2,1H3;3-5,8,13-16,20,26H,2,6-7,9-12H2,1H3;3-5,8,11-13,15,20,27H,2,6-7,9-10H2,1H3;3-5,8,11-13,15,19,27H,2,6-7,9-10H2,1H3;2-4,7,10-12,14,19,24,26H,5-6,8-9H2,1H3;1H3,(H,2,3)/p-1
• InChIKey: OKYJERRWXZWUTE-UHFFFAOYSA-M
• XLogP: 20.71
• TPSA: 457.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2237.17
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile?

The IUPAC name of 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile (CID 159125186) is 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile?

The canonical SMILES for 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C#N)ccc3F)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(Cl)c(C#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)OCCO4)cc3ccncc23)CC1.CCS(=O)(=O)NC1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.COc1ccc(-c2cc(NC3CCNCC3)c3cnccc3c2)cc1C#N.CS(=O)[O-].

What is the InChIKey of 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile?

The InChIKey is OKYJERRWXZWUTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25FN4O2S.C24H27N3O4S.C23H23ClN4O2S.C23H23FN4O2S.C22H22N4O.CH4O2S/c1-2-32(30,31)29-21-6-4-20(5-7-21)28-24-13-18(12-17-9-10-27-15-22(17)24)16-3-8-23(25)19(11-16)14-26;1-2-32(28,29)27-9-6-20(7-10-27)26-22-14-19(13-18-5-8-25-16-21(18)22)17-3-4-23-24(15-17)31-12-11-30-23;1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25;1-2-31(29,30)28-9-6-19(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)20-11-16(14-25)3-4-22(20)24;1-27-22-3-2-15(10-18(22)13-23)17-11-16-4-7-25-14-20(16)21(12-17)26-19-5-8-24-9-6-19;1-4(2)3/h3,8-13,15,20-21,28-29H,2,4-7H2,1H3;3-5,8,13-16,20,26H,2,6-7,9-12H2,1H3;3-5,8,11-13,15,20,27H,2,6-7,9-10H2,1H3;3-5,8,11-13,15,19,27H,2,6-7,9-10H2,1H3;2-4,7,10-12,14,19,24,26H,5-6,8-9H2,1H3;1H3,(H,2,3)/p-1.

What are the key properties of 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile?

2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile has a molecular weight of 2237.17 g/mol, XLogP of 20.71, 25 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]ethanesulfonamide;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;methanesulfinate;2-methoxy-5-[8-(piperidin-4-ylamino)isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 159125186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).