5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide

C114H126F3N21O12S5 — CID 161327062

IUPAC5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1.CCN(CC)CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(O)c(F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(F)c3)cc3ccncc23)CC1.Cn1ncc2cc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)ccc21
InChIInChI=1S/C27H32FN5O2S.C23H25N5O2S.C23H26N4O3S.C21H22FN3O3S.C20H21FN4O2S/c1-3-32(4-2)13-14-36(34,35)33-11-8-24(9-12-33)31-27-17-22(16-21-7-10-30-19-25(21)27)20-5-6-26(28)23(15-20)18-29;1-27-23-4-3-16(11-19(23)14-25-27)18-12-17-5-8-24-15-21(17)22(13-18)26-20-6-9-28(10-7-20)31(2,29)30;1-16(28)25-20-5-3-17(4-6-20)19-13-18-7-10-24-15-22(18)23(14-19)26-21-8-11-27(12-9-21)31(2,29)30;1-29(27,28)25-8-5-17(6-9-25)24-20-12-16(10-15-4-7-23-13-18(15)20)14-2-3-21(26)19(22)11-14;1-28(26,27)25-8-4-17(5-9-25)24-19-11-16(14-3-7-23-20(21)12-14)10-15-2-6-22-13-18(15)19/h5-7,10,15-17,19,24,31H,3-4,8-9,11-14H2,1-2H3;3-5,8,11-15,20,26H,6-7,9-10H2,1-2H3;3-7,10,13-15,21,26H,8-9,11-12H2,1-2H3,(H,25,28);2-4,7,10-13,17,24,26H,5-6,8-9H2,1H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3
InChIKeyVKXIFSHUUHYXEG-UHFFFAOYSA-N
MW2199.73 g/mol
LogP18.64
Rot. Bonds26

About 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide

5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide (PubChem CID 161327062) has the molecular formula C114H126F3N21O12S5 and a molecular weight of 2199.73 g/mol. Its IUPAC name is 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
PubChem CID161327062
Molecular FormulaC114H126F3N21O12S5
Molecular Weight2199.73 g/mol
Exact Mass2197.85
IUPAC Name5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1.CCN(CC)CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(O)c(F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(F)c3)cc3ccncc23)CC1.Cn1ncc2cc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)ccc21
InChIInChI=1S/C27H32FN5O2S.C23H25N5O2S.C23H26N4O3S.C21H22FN3O3S.C20H21FN4O2S/c1-3-32(4-2)13-14-36(34,35)33-11-8-24(9-12-33)31-27-17-22(16-21-7-10-30-19-25(21)27)20-5-6-26(28)23(15-20)18-29;1-27-23-4-3-16(11-19(23)14-25-27)18-12-17-5-8-24-15-21(17)22(13-18)26-20-6-9-28(10-7-20)31(2,29)30;1-16(28)25-20-5-3-17(4-6-20)19-13-18-7-10-24-15-22(18)23(14-19)26-21-8-11-27(12-9-21)31(2,29)30;1-29(27,28)25-8-5-17(6-9-25)24-20-12-16(10-15-4-7-23-13-18(15)20)14-2-3-21(26)19(22)11-14;1-28(26,27)25-8-4-17(5-9-25)24-19-11-16(14-3-7-23-20(21)12-14)10-15-2-6-22-13-18(15)19/h5-7,10,15-17,19,24,31H,3-4,8-9,11-14H2,1-2H3;3-5,8,11-15,20,26H,6-7,9-10H2,1-2H3;3-7,10,13-15,21,26H,8-9,11-12H2,1-2H3,(H,25,28);2-4,7,10-13,17,24,26H,5-6,8-9H2,1H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3
InChIKeyVKXIFSHUUHYXEG-UHFFFAOYSA-N
XLogP18.64
TPSA418.57 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002199.73
LogP ≤ 518.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide?
The IUPAC name of 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide (CID 161327062) is 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide?
The canonical SMILES for 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1.CCN(CC)CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(O)c(F)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(F)c3)cc3ccncc23)CC1.Cn1ncc2cc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)ccc21.
What is the InChIKey of 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide?
The InChIKey is VKXIFSHUUHYXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2S.C23H25N5O2S.C23H26N4O3S.C21H22FN3O3S.C20H21FN4O2S/c1-3-32(4-2)13-14-36(34,35)33-11-8-24(9-12-33)31-27-17-22(16-21-7-10-30-19-25(21)27)20-5-6-26(28)23(15-20)18-29;1-27-23-4-3-16(11-19(23)14-25-27)18-12-17-5-8-24-15-21(17)22(13-18)26-20-6-9-28(10-7-20)31(2,29)30;1-16(28)25-20-5-3-17(4-6-20)19-13-18-7-10-24-15-22(18)23(14-19)26-21-8-11-27(12-9-21)31(2,29)30;1-29(27,28)25-8-5-17(6-9-25)24-20-12-16(10-15-4-7-23-13-18(15)20)14-2-3-21(26)19(22)11-14;1-28(26,27)25-8-4-17(5-9-25)24-19-11-16(14-3-7-23-20(21)12-14)10-15-2-6-22-13-18(15)19/h5-7,10,15-17,19,24,31H,3-4,8-9,11-14H2,1-2H3;3-5,8,11-15,20,26H,6-7,9-10H2,1-2H3;3-7,10,13-15,21,26H,8-9,11-12H2,1-2H3,(H,25,28);2-4,7,10-13,17,24,26H,5-6,8-9H2,1H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3.
What are the key properties of 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide?
5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide has a molecular weight of 2199.73 g/mol, XLogP of 18.64, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[[1-[2-(diethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenol;6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-methylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 161327062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).