5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C124H128ClF4N19O12S5 — CID 158259370

About 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 158259370) has the molecular formula C124H128ClF4N19O12S5 and a molecular weight of 2348.29 g/mol. Its IUPAC name is 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

• Compound Name: 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
• PubChem CID: 158259370
• Molecular Formula: C124H128ClF4N19O12S5
• Molecular Weight: 2348.29 g/mol
• Exact Mass: 2345.82
• IUPAC Name: 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
• SMILES: CCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.COCc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1.COc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCC4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)c4ccc(Cl)nc4)CC3)c3cnccc3c2)ccc1F
• InChI: InChI=1S/C26H21ClFN5O2S.C26H27FN4O2S.C25H27FN4O2S.C25H29N3O3S.C22H24FN3O3S/c27-26-4-2-22(15-31-26)36(34,35)33-9-6-21(7-10-33)32-25-13-19(12-18-5-8-30-16-23(18)25)17-1-3-24(28)20(11-17)14-29;27-25-5-4-19(12-22(25)15-28)21-13-20-6-9-29-16-24(20)26(14-21)30-23-7-10-31(11-8-23)34(32,33)17-18-2-1-3-18;1-2-3-12-33(31,32)30-10-7-22(8-11-30)29-25-15-20(14-19-6-9-28-17-23(19)25)18-4-5-24(26)21(13-18)16-27;1-31-17-18-3-2-4-19(13-18)21-14-20-7-10-26-16-24(20)25(15-21)27-22-8-11-28(12-9-22)32(29,30)23-5-6-23;1-29-22-4-3-15(12-20(22)23)17-11-16-5-8-24-14-19(16)21(13-17)25-18-6-9-26(10-7-18)30(2,27)28/h1-5,8,11-13,15-16,21,32H,6-7,9-10H2;4-6,9,12-14,16,18,23,30H,1-3,7-8,10-11,17H2;4-6,9,13-15,17,22,29H,2-3,7-8,10-12H2,1H3;2-4,7,10,13-16,22-23,27H,5-6,8-9,11-12,17H2,1H3;3-5,8,11-14,18,25H,6-7,9-10H2,1-2H3
• InChIKey: GHROJKBRBNZRGV-UHFFFAOYSA-N
• XLogP: 23.37
• TPSA: 414.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2348.29
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?

The IUPAC name of 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 158259370) is 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

What is the SMILES notation for 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?

The canonical SMILES for 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.COCc1cccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1.COc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCC4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)c4ccc(Cl)nc4)CC3)c3cnccc3c2)ccc1F.

What is the InChIKey of 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?

The InChIKey is GHROJKBRBNZRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2S.C26H27FN4O2S.C25H27FN4O2S.C25H29N3O3S.C22H24FN3O3S/c27-26-4-2-22(15-31-26)36(34,35)33-9-6-21(7-10-33)32-25-13-19(12-18-5-8-30-16-23(18)25)17-1-3-24(28)20(11-17)14-29;27-25-5-4-19(12-22(25)15-28)21-13-20-6-9-29-16-24(20)26(14-21)30-23-7-10-31(11-8-23)34(32,33)17-18-2-1-3-18;1-2-3-12-33(31,32)30-10-7-22(8-11-30)29-25-15-20(14-19-6-9-28-17-23(19)25)18-4-5-24(26)21(13-18)16-27;1-31-17-18-3-2-4-19(13-18)21-14-20-7-10-26-16-24(20)25(15-21)27-22-8-11-28(12-9-22)32(29,30)23-5-6-23;1-29-22-4-3-15(12-20(22)23)17-11-16-5-8-24-14-19(16)21(13-17)25-18-6-9-26(10-7-18)30(2,27)28/h1-5,8,11-13,15-16,21,32H,6-7,9-10H2;4-6,9,12-14,16,18,23,30H,1-3,7-8,10-11,17H2;4-6,9,13-15,17,22,29H,2-3,7-8,10-12H2,1H3;2-4,7,10,13-16,22-23,27H,5-6,8-9,11-12,17H2,1H3;3-5,8,11-14,18,25H,6-7,9-10H2,1-2H3.

What are the key properties of 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?

5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 2348.29 g/mol, XLogP of 23.37, 30 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 158259370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).