N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide

C108H121F2N21O12S5 — CID 158418693

IUPACN-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide
SMILESC=C(NCCCN(CC)S(C)(=O)=O)c1cnccc1/C=C/c1ccc(C#N)nc1.C=C/C(=C\C=C\NC(C)=O)c1cc(NC2CCN(S(C)(=O)=O)CC2)c2cnccc2c1.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.C23H28N4O3S.C21H22FN3O3S.C21H25N5O2S.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;1-4-18(6-5-10-25-17(2)28)20-14-19-7-11-24-16-22(19)23(15-20)26-21-8-12-27(13-9-21)31(3,29)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;1-4-26(29(3,27)28)13-5-11-24-17(2)21-16-23-12-10-19(21)8-6-18-7-9-20(14-22)25-15-18;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;4-7,10-11,14-16,21,26H,1,8-9,12-13H2,2-3H3,(H,25,28);2-4,7,10-13,17,24,26H,5-6,8-9H2,1H3;6-10,12,15-16,24H,2,4-5,11,13H2,1,3H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3/b;10-5+,18-6+;;8-6+;
InChIKeyHAFKGMNFUMUYTI-JHFRLVHNSA-N
MW2103.62 g/mol
LogP16.52
Rot. Bonds29

About N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide

N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide (PubChem CID 158418693) has the molecular formula C108H121F2N21O12S5 and a molecular weight of 2103.62 g/mol. Its IUPAC name is N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide
PubChem CID158418693
Molecular FormulaC108H121F2N21O12S5
Molecular Weight2103.62 g/mol
Exact Mass2101.81
IUPAC NameN-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide
SMILESC=C(NCCCN(CC)S(C)(=O)=O)c1cnccc1/C=C/c1ccc(C#N)nc1.C=C/C(=C\C=C\NC(C)=O)c1cc(NC2CCN(S(C)(=O)=O)CC2)c2cnccc2c1.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.C23H28N4O3S.C21H22FN3O3S.C21H25N5O2S.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;1-4-18(6-5-10-25-17(2)28)20-14-19-7-11-24-16-22(19)23(15-20)26-21-8-12-27(13-9-21)31(3,29)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;1-4-26(29(3,27)28)13-5-11-24-17(2)21-16-23-12-10-19(21)8-6-18-7-9-20(14-22)25-15-18;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;4-7,10-11,14-16,21,26H,1,8-9,12-13H2,2-3H3,(H,25,28);2-4,7,10-13,17,24,26H,5-6,8-9H2,1H3;6-10,12,15-16,24H,2,4-5,11,13H2,1,3H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3/b;10-5+,18-6+;;8-6+;
InChIKeyHAFKGMNFUMUYTI-JHFRLVHNSA-N
XLogP16.52
TPSA428.22 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002103.62
LogP ≤ 516.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide?
The IUPAC name of N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide (CID 158418693) is N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide.
What is the SMILES notation for N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide?
The canonical SMILES for N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide is C=C(NCCCN(CC)S(C)(=O)=O)c1cnccc1/C=C/c1ccc(C#N)nc1.C=C/C(=C\C=C\NC(C)=O)c1cc(NC2CCN(S(C)(=O)=O)CC2)c2cnccc2c1.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 N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide?
The InChIKey is HAFKGMNFUMUYTI-JHFRLVHNSA-N. The full InChI is InChI=1S/C23H25N5O2S.C23H28N4O3S.C21H22FN3O3S.C21H25N5O2S.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;1-4-18(6-5-10-25-17(2)28)20-14-19-7-11-24-16-22(19)23(15-20)26-21-8-12-27(13-9-21)31(3,29)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;1-4-26(29(3,27)28)13-5-11-24-17(2)21-16-23-12-10-19(21)8-6-18-7-9-20(14-22)25-15-18;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;4-7,10-11,14-16,21,26H,1,8-9,12-13H2,2-3H3,(H,25,28);2-4,7,10-13,17,24,26H,5-6,8-9H2,1H3;6-10,12,15-16,24H,2,4-5,11,13H2,1,3H3;2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3/b;10-5+,18-6+;;8-6+;.
What are the key properties of N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide?
N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide has a molecular weight of 2103.62 g/mol, XLogP of 16.52, 29 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-[(E)-2-(6-cyano-3-pyridinyl)ethenyl]-3-pyridinyl]ethenylamino]propyl]-N-ethylmethanesulfonamide;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-[(1E,3E)-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]hexa-1,3,5-trienyl]acetamide is sourced from PubChem (CID 158418693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).