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

C104H118BBr3F2N17O9V- — CID 159636396

IUPAC6-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
SMILESC.C.C.CCC(=O)c1cncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)c1.CCC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CN1CCN(c2cc(C(=O)Cc3cc4cc(Br)ccc4cn3)ccn2)CC1.CN1CCNCC1.Nc1cc2cc(Br)ccc2cn1.O=C(Cc1cc2cc(Br)ccc2cn1)c1ccnc(F)c1.O=C(O)c1ccnc(F)c1.[CH3-].[V]
InChIInChI=1S/C29H29N5O2.C21H21BrN4O.C16H10BrFN2O.C14H20BNO3.C9H7BrN2.C6H4FNO2.C5H12N2.3CH4.CH3.V/c1-3-27(35)25-13-24(17-30-18-25)20-4-5-22-19-32-26(14-23(22)12-20)16-28(36)21-6-7-31-29(15-21)34-10-8-33(2)9-11-34;1-25-6-8-26(9-7-25)21-12-15(4-5-23-21)20(27)13-19-11-17-10-18(22)3-2-16(17)14-24-19;17-13-2-1-11-9-20-14(6-12(11)5-13)8-15(21)10-3-4-19-16(18)7-10;1-6-12(17)10-7-11(9-16-8-10)15-18-13(2,3)14(4,5)19-15;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;1-7-4-2-6-3-5-7;;;;;/h4-7,12-15,17-19H,3,8-11,16H2,1-2H3;2-5,10-12,14H,6-9,13H2,1H3;1-7,9H,8H2;7-9H,6H2,1-5H3;1-5H,(H2,11,12);1-3H,(H,9,10);6H,2-5H2,1H3;3*1H4;1H3;/q;;;;;;;;;;-1;
InChIKeyVXGZICYYNSQNLB-UHFFFAOYSA-N
MW2089.66 g/mol
LogP19.34
Rot. Bonds18

About 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

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 (PubChem CID 159636396) has the molecular formula C104H118BBr3F2N17O9V- and a molecular weight of 2089.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159636396
Molecular FormulaC104H118BBr3F2N17O9V-
Molecular Weight2089.66 g/mol
Exact Mass2085.64
IUPAC Name6-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
SMILESC.C.C.CCC(=O)c1cncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)c1.CCC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CN1CCN(c2cc(C(=O)Cc3cc4cc(Br)ccc4cn3)ccn2)CC1.CN1CCNCC1.Nc1cc2cc(Br)ccc2cn1.O=C(Cc1cc2cc(Br)ccc2cn1)c1ccnc(F)c1.O=C(O)c1ccnc(F)c1.[CH3-].[V]
InChIInChI=1S/C29H29N5O2.C21H21BrN4O.C16H10BrFN2O.C14H20BNO3.C9H7BrN2.C6H4FNO2.C5H12N2.3CH4.CH3.V/c1-3-27(35)25-13-24(17-30-18-25)20-4-5-22-19-32-26(14-23(22)12-20)16-28(36)21-6-7-31-29(15-21)34-10-8-33(2)9-11-34;1-25-6-8-26(9-7-25)21-12-15(4-5-23-21)20(27)13-19-11-17-10-18(22)3-2-16(17)14-24-19;17-13-2-1-11-9-20-14(6-12(11)5-13)8-15(21)10-3-4-19-16(18)7-10;1-6-12(17)10-7-11(9-16-8-10)15-18-13(2,3)14(4,5)19-15;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;1-7-4-2-6-3-5-7;;;;;/h4-7,12-15,17-19H,3,8-11,16H2,1-2H3;2-5,10-12,14H,6-9,13H2,1H3;1-7,9H,8H2;7-9H,6H2,1-5H3;1-5H,(H2,11,12);1-3H,(H,9,10);6H,2-5H2,1H3;3*1H4;1H3;/q;;;;;;;;;;-1;
InChIKeyVXGZICYYNSQNLB-UHFFFAOYSA-N
XLogP19.34
TPSA324.26 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002089.66
LogP ≤ 519.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;(E)-3-[3-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]prop-2-enoic acid;N-methyl-1-pyridin-2-ylmethanamine;2-methyl-N-pyridin-2-yl-4-[(E)-6,6,6-trifluoro-3-oxo-5-[3-(trifluoromethyl)phenyl]hex-1-enyl]benzamide;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 160265638
4-bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;N-methyl-1-pyridin-2-ylmethanamine;(E)-3-[4-[1-(pyridin-2-ylamino)ethyl]-3-(trifluoromethyl)phenyl]prop-2-enoic acid;(E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one;2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 160295570
3-bromo-2,6-dimethylpyridine;2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl 8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;methanamine;methane;N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;N-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 157175755
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
3-bromo-2,6-dimethylpyridine;2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl 8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;methanamine;N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;N-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 159821810

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CCC(=O)c1cncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)c1.CCC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CN1CCN(c2cc(C(=O)Cc3cc4cc(Br)ccc4cn3)ccn2)CC1.CN1CCNCC1.Nc1cc2cc(Br)ccc2cn1.O=C(Cc1cc2cc(Br)ccc2cn1)c1ccnc(F)c1.O=C(O)c1ccnc(F)c1.[CH3-].[V].
What is the InChIKey of 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?
The InChIKey is VXGZICYYNSQNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2.C21H21BrN4O.C16H10BrFN2O.C14H20BNO3.C9H7BrN2.C6H4FNO2.C5H12N2.3CH4.CH3.V/c1-3-27(35)25-13-24(17-30-18-25)20-4-5-22-19-32-26(14-23(22)12-20)16-28(36)21-6-7-31-29(15-21)34-10-8-33(2)9-11-34;1-25-6-8-26(9-7-25)21-12-15(4-5-23-21)20(27)13-19-11-17-10-18(22)3-2-16(17)14-24-19;17-13-2-1-11-9-20-14(6-12(11)5-13)8-15(21)10-3-4-19-16(18)7-10;1-6-12(17)10-7-11(9-16-8-10)15-18-13(2,3)14(4,5)19-15;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;1-7-4-2-6-3-5-7;;;;;/h4-7,12-15,17-19H,3,8-11,16H2,1-2H3;2-5,10-12,14H,6-9,13H2,1H3;1-7,9H,8H2;7-9H,6H2,1-5H3;1-5H,(H2,11,12);1-3H,(H,9,10);6H,2-5H2,1H3;3*1H4;1H3;/q;;;;;;;;;;-1;.
What are the key properties of 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?
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 has a molecular weight of 2089.66 g/mol, XLogP of 19.34, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159636396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).