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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile

C108H115F2N21O12S5 — CID 162128647

IUPAC2-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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCC(=O)Nc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)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/C23H25N5O2S.C23H26N4O3S.C21H22FN3O3S.C21H21N5O2S.C20H21FN4O2S/c1-27-23-4-3-16(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;1-29(27,28)26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16;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/h3-5,8,11-15,20,26H,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;2-4,7,10-11,13-14,18,25H,5-6,8-9H2,1H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3
InChIKeyZIJJXDKEZSXPKD-UHFFFAOYSA-N
MW2097.57 g/mol
LogP17.18
Rot. Bonds21

About 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile

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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (PubChem CID 162128647) has the molecular formula C108H115F2N21O12S5 and a molecular weight of 2097.57 g/mol. Its IUPAC name is 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name2-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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
PubChem CID162128647
Molecular FormulaC108H115F2N21O12S5
Molecular Weight2097.57 g/mol
Exact Mass2095.76
IUPAC Name2-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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCC(=O)Nc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)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/C23H25N5O2S.C23H26N4O3S.C21H22FN3O3S.C21H21N5O2S.C20H21FN4O2S/c1-27-23-4-3-16(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;1-29(27,28)26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16;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/h3-5,8,11-15,20,26H,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;2-4,7,10-11,13-14,18,25H,5-6,8-9H2,1H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3
InChIKeyZIJJXDKEZSXPKD-UHFFFAOYSA-N
XLogP17.18
TPSA428.22 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002097.57
LogP ≤ 517.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (CID 162128647) is 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is CC(=O)Nc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)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 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The InChIKey is ZIJJXDKEZSXPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S.C23H26N4O3S.C21H22FN3O3S.C21H21N5O2S.C20H21FN4O2S/c1-27-23-4-3-16(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;1-29(27,28)26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16;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/h3-5,8,11-15,20,26H,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;2-4,7,10-11,13-14,18,25H,5-6,8-9H2,1H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3.
What are the key properties of 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile has a molecular weight of 2097.57 g/mol, XLogP of 17.18, 21 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 162128647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).