4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine

C86H117BBr3Cl3FN23O5 — CID 161206692

IUPAC4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
SMILESC.C.C.C.C.CN(C)c1nn(C)c2cc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)ccc12.CN(C)c1nn(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.CN(C)c1nn(C)c2cc(Br)ccc12.CNN.CO.Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.Cn1nc(N)c2ccc(Br)cc21.[C-]#[N+]c1ccc(Br)cc1F
InChIInChI=1S/C24H26ClN7O.C16H24BN3O2.C14H14Cl2N4O.C10H12BrN3.C8H8BrN3.C7H3BrFN.CH6N2.CH4O.5CH4/c1-30(2)23-19-9-4-16(14-21(19)31(3)29-23)20-15-22(26-18-7-5-17(25)6-8-18)28-24(27-20)32-10-12-33-13-11-32;1-15(2)16(3,4)22-17(21-15)11-8-9-12-13(10-11)20(7)18-14(12)19(5)6;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-13(2)10-8-5-4-7(11)6-9(8)14(3)12-10;1-12-7-4-5(9)2-3-6(7)8(10)11-12;1-10-7-3-2-5(8)4-6(7)9;1-3-2;1-2;;;;;/h4-9,14-15H,10-13H2,1-3H3,(H,26,27,28);8-10H,1-7H3;1-4,9H,5-8H2,(H,17,18,19);4-6H,1-3H3;2-4H,1H3,(H2,10,11);2-4H;3H,2H2,1H3;2H,1H3;5*1H4
InChIKeyUVROTPIJWLRJCC-UHFFFAOYSA-N
MW1928.92 g/mol
LogP18.96
Rot. Bonds11

About 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine

4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine (PubChem CID 161206692) has the molecular formula C86H117BBr3Cl3FN23O5 and a molecular weight of 1928.92 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
PubChem CID161206692
Molecular FormulaC86H117BBr3Cl3FN23O5
Molecular Weight1928.92 g/mol
Exact Mass1923.63
IUPAC Name4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
SMILESC.C.C.C.C.CN(C)c1nn(C)c2cc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)ccc12.CN(C)c1nn(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.CN(C)c1nn(C)c2cc(Br)ccc12.CNN.CO.Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.Cn1nc(N)c2ccc(Br)cc21.[C-]#[N+]c1ccc(Br)cc1F
InChIInChI=1S/C24H26ClN7O.C16H24BN3O2.C14H14Cl2N4O.C10H12BrN3.C8H8BrN3.C7H3BrFN.CH6N2.CH4O.5CH4/c1-30(2)23-19-9-4-16(14-21(19)31(3)29-23)20-15-22(26-18-7-5-17(25)6-8-18)28-24(27-20)32-10-12-33-13-11-32;1-15(2)16(3,4)22-17(21-15)11-8-9-12-13(10-11)20(7)18-14(12)19(5)6;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-13(2)10-8-5-4-7(11)6-9(8)14(3)12-10;1-12-7-4-5(9)2-3-6(7)8(10)11-12;1-10-7-3-2-5(8)4-6(7)9;1-3-2;1-2;;;;;/h4-9,14-15H,10-13H2,1-3H3,(H,26,27,28);8-10H,1-7H3;1-4,9H,5-8H2,(H,17,18,19);4-6H,1-3H3;2-4H,1H3,(H2,10,11);2-4H;3H,2H2,1H3;2H,1H3;5*1H4
InChIKeyUVROTPIJWLRJCC-UHFFFAOYSA-N
XLogP18.96
TPSA288.68 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds11
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001928.92
LogP ≤ 518.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine with MolForge

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Related Compounds

6-bromo-1H-indazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1H-indazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 157791551
6-bromo-3-ethenyl-1-methylindazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-ethenyl-1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-ethyl-1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;3-ethenyl-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158373489
dipotassium;1-bromo-3-chloropropane;6-bromo-1-(3-chloropropyl)indazole;6-bromo-1H-indazole;6-bromo-1-[3-(4-methylpiperazin-1-yl)propyl]indazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine;hydride;1-methylpiperazine;1-[3-(4-methylpiperazin-1-yl)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;oxido formate
CID 158539903
1-bromo-2-chloroethane;6-bromo-1-(2-chloroethyl)indazole;6-bromo-1H-indazole;6-bromo-1-[2-(4-methylpiperazin-1-yl)ethyl]indazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine;1-methylpiperazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159222566
6-bromo-1H-indazole;4-[2-(6-bromoindazol-1-yl)ethyl]morpholine;4-(2-chloroethyl)morpholine;4-[4-chloro-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-2-yl]morpholine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-(5-methyl-4H-pyrazol-3-yl)aniline;N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-amine;4-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethyl]morpholine
CID 159638216
4-[2-(6-bromo-1-methylindazol-3-yl)ethyl]morpholine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine;4-[2-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]ethyl]morpholine
CID 161507969
1-(6-bromo-5-fluoro-1-methylindazol-3-yl)ethanol;2-(6-bromo-5-fluoro-1-methylindazol-3-yl)ethanol;4-[2-(6-bromo-5-fluoro-1-methylindazol-3-yl)ethyl]morpholine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine;4-[2-[5-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]ethyl]morpholine
CID 161677139

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine?
The IUPAC name of 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine (CID 161206692) is 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine.
What is the SMILES notation for 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine?
The canonical SMILES for 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine is C.C.C.C.C.CN(C)c1nn(C)c2cc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)ccc12.CN(C)c1nn(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.CN(C)c1nn(C)c2cc(Br)ccc12.CNN.CO.Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.Cn1nc(N)c2ccc(Br)cc21.[C-]#[N+]c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine?
The InChIKey is UVROTPIJWLRJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O.C16H24BN3O2.C14H14Cl2N4O.C10H12BrN3.C8H8BrN3.C7H3BrFN.CH6N2.CH4O.5CH4/c1-30(2)23-19-9-4-16(14-21(19)31(3)29-23)20-15-22(26-18-7-5-17(25)6-8-18)28-24(27-20)32-10-12-33-13-11-32;1-15(2)16(3,4)22-17(21-15)11-8-9-12-13(10-11)20(7)18-14(12)19(5)6;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-13(2)10-8-5-4-7(11)6-9(8)14(3)12-10;1-12-7-4-5(9)2-3-6(7)8(10)11-12;1-10-7-3-2-5(8)4-6(7)9;1-3-2;1-2;;;;;/h4-9,14-15H,10-13H2,1-3H3,(H,26,27,28);8-10H,1-7H3;1-4,9H,5-8H2,(H,17,18,19);4-6H,1-3H3;2-4H,1H3,(H2,10,11);2-4H;3H,2H2,1H3;2H,1H3;5*1H4.
What are the key properties of 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine?
4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine has a molecular weight of 1928.92 g/mol, XLogP of 18.96, 11 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-isocyanobenzene;6-bromo-1-methylindazol-3-amine;6-bromo-N,N,1-trimethylindazol-3-amine;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-N,N,1-trimethylindazol-3-amine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;methylhydrazine;N,N,1-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine is sourced from PubChem (CID 161206692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).