6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium

C96H117BrF2N19O4SnV- — CID 159293932

IUPAC6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium
SMILESC.C.C.CCCC[Sn](CCCC)(CCCC)c1cncn1C.Cn1cncc1-c1ccc2cnc(CC(=O)c3ccnc(F)c3)cc2c1.Cn1cncc1-c1ccc2cnc(N)cc2c1.Nc1cc2cc(Br)ccc2cn1.O=C(O)c1ccnc(F)c1.[2H]C1([2H])CCC([2H])([2H])N1.[2H]C1([2H])CCC([2H])([2H])N1c1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)ccn1.[CH3-].[V]
InChIInChI=1S/C24H23N5O.C20H15FN4O.C13H12N4.C9H7BrN2.C6H4FNO2.C4H5N2.C4H9N.3C4H9.3CH4.CH3.Sn.V/c1-28-16-25-15-22(28)17-4-5-19-14-27-21(11-20(19)10-17)13-23(30)18-6-7-26-24(12-18)29-8-2-3-9-29;1-25-12-22-11-18(25)13-2-3-15-10-24-17(7-16(15)6-13)9-19(26)14-4-5-23-20(21)8-14;1-17-8-15-7-12(17)9-2-3-10-6-16-13(14)5-11(10)4-9;10-8-2-1-6-5-12-9(11)4-7(6)3-8;7-5-3-4(6(9)10)1-2-8-5;1-6-3-2-5-4-6;1-2-4-5-3-1;3*1-3-4-2;;;;;;/h4-7,10-12,14-16H,2-3,8-9,13H2,1H3;2-8,10-12H,9H2,1H3;2-8H,1H3,(H2,14,16);1-5H,(H2,11,12);1-3H,(H,9,10);2,4H,1H3;5H,1-4H2;3*1,3-4H2,2H3;3*1H4;1H3;;/q;;;;;;;;;;;;;-1;;/i8D2,9D2;;;;;;3D2,4D2;;;;;;;;;
InChIKeyHCWNTQPVDDIWNA-NWGQUQKHSA-N
MW1896.72 g/mol
LogP20.57
Rot. Bonds21

About 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium

6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium (PubChem CID 159293932) has the molecular formula C96H117BrF2N19O4SnV- and a molecular weight of 1896.72 g/mol. Its IUPAC name is 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium.

Molecular Properties

Compound Name6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium
PubChem CID159293932
Molecular FormulaC96H117BrF2N19O4SnV-
Molecular Weight1896.72 g/mol
Exact Mass1895.77
IUPAC Name6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium
SMILESC.C.C.CCCC[Sn](CCCC)(CCCC)c1cncn1C.Cn1cncc1-c1ccc2cnc(CC(=O)c3ccnc(F)c3)cc2c1.Cn1cncc1-c1ccc2cnc(N)cc2c1.Nc1cc2cc(Br)ccc2cn1.O=C(O)c1ccnc(F)c1.[2H]C1([2H])CCC([2H])([2H])N1.[2H]C1([2H])CCC([2H])([2H])N1c1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)ccn1.[CH3-].[V]
InChIInChI=1S/C24H23N5O.C20H15FN4O.C13H12N4.C9H7BrN2.C6H4FNO2.C4H5N2.C4H9N.3C4H9.3CH4.CH3.Sn.V/c1-28-16-25-15-22(28)17-4-5-19-14-27-21(11-20(19)10-17)13-23(30)18-6-7-26-24(12-18)29-8-2-3-9-29;1-25-12-22-11-18(25)13-2-3-15-10-24-17(7-16(15)6-13)9-19(26)14-4-5-23-20(21)8-14;1-17-8-15-7-12(17)9-2-3-10-6-16-13(14)5-11(10)4-9;10-8-2-1-6-5-12-9(11)4-7(6)3-8;7-5-3-4(6(9)10)1-2-8-5;1-6-3-2-5-4-6;1-2-4-5-3-1;3*1-3-4-2;;;;;;/h4-7,10-12,14-16H,2-3,8-9,13H2,1H3;2-8,10-12H,9H2,1H3;2-8H,1H3,(H2,14,16);1-5H,(H2,11,12);1-3H,(H,9,10);2,4H,1H3;5H,1-4H2;3*1,3-4H2,2H3;3*1H4;1H3;;/q;;;;;;;;;;;;;-1;;/i8D2,9D2;;;;;;3D2,4D2;;;;;;;;;
InChIKeyHCWNTQPVDDIWNA-NWGQUQKHSA-N
XLogP20.57
TPSA300.26 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001896.72
LogP ≤ 520.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium with MolForge

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Related Compounds

6-Bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-(2-fluoro-4-pyridinyl)ethanone;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;carbanide;2-fluoropyridine-4-carboxylic acid;methane;1-methylpiperazine;1-[5-[3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinolin-6-yl]-3-pyridinyl]propan-1-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-1-one;vanadium
CID 159636396
6-Bromoisoquinolin-3-amine;carbanide;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)propan-2-one;2-(1-methylpyrazol-4-yl)acetic acid;tributyl-(3-methylimidazol-4-yl)stannane;vanadium
CID 159962826
6-Bromoisoquinolin-3-amine;carbanide;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)propan-2-one;2-(1-methylpyrazol-4-yl)acetic acid;tributyl-(3-methylimidazol-4-yl)stannane;vanadium
CID 161843119

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium?
The IUPAC name of 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium (CID 159293932) is 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium.
What is the SMILES notation for 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium?
The canonical SMILES for 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium is C.C.C.CCCC[Sn](CCCC)(CCCC)c1cncn1C.Cn1cncc1-c1ccc2cnc(CC(=O)c3ccnc(F)c3)cc2c1.Cn1cncc1-c1ccc2cnc(N)cc2c1.Nc1cc2cc(Br)ccc2cn1.O=C(O)c1ccnc(F)c1.[2H]C1([2H])CCC([2H])([2H])N1.[2H]C1([2H])CCC([2H])([2H])N1c1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)ccn1.[CH3-].[V].
What is the InChIKey of 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium?
The InChIKey is HCWNTQPVDDIWNA-NWGQUQKHSA-N. The full InChI is InChI=1S/C24H23N5O.C20H15FN4O.C13H12N4.C9H7BrN2.C6H4FNO2.C4H5N2.C4H9N.3C4H9.3CH4.CH3.Sn.V/c1-28-16-25-15-22(28)17-4-5-19-14-27-21(11-20(19)10-17)13-23(30)18-6-7-26-24(12-18)29-8-2-3-9-29;1-25-12-22-11-18(25)13-2-3-15-10-24-17(7-16(15)6-13)9-19(26)14-4-5-23-20(21)8-14;1-17-8-15-7-12(17)9-2-3-10-6-16-13(14)5-11(10)4-9;10-8-2-1-6-5-12-9(11)4-7(6)3-8;7-5-3-4(6(9)10)1-2-8-5;1-6-3-2-5-4-6;1-2-4-5-3-1;3*1-3-4-2;;;;;;/h4-7,10-12,14-16H,2-3,8-9,13H2,1H3;2-8,10-12H,9H2,1H3;2-8H,1H3,(H2,14,16);1-5H,(H2,11,12);1-3H,(H,9,10);2,4H,1H3;5H,1-4H2;3*1,3-4H2,2H3;3*1H4;1H3;;/q;;;;;;;;;;;;;-1;;/i8D2,9D2;;;;;;3D2,4D2;;;;;;;;;.
What are the key properties of 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium?
6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium has a molecular weight of 1896.72 g/mol, XLogP of 20.57, 21 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoisoquinolin-3-amine;carbanide;2-fluoropyridine-4-carboxylic acid;1-(2-fluoro-4-pyridinyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)-4-pyridinyl]ethanone;2,2,5,5-tetradeuteriopyrrolidine;tributyl-(3-methylimidazol-4-yl)stannane;vanadium is sourced from PubChem (CID 159293932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).