N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid

C77H60B2BrCl4F4N22O4+ — CID 167683532

IUPACN-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid
SMILESCN(c1cc(F)cc(-c2cnc(C3CC3)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cc(F)cc(B(O)O)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cc(F)cc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.[CH2+]C1(C)OB(c2cc(F)cc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)OC1(C)C
InChIInChI=1S/C23H17ClFN7.C22H21BClFN5O2.C16H12BClFN5O2.C16H10BrClFN5/c1-31(22-18-5-4-15(24)8-21(18)32-12-28-30-23(32)29-22)17-7-14(6-16(25)9-17)20-11-26-19(10-27-20)13-2-3-13;1-21(2)22(3,4)32-23(31-21)13-8-15(25)11-16(9-13)29(5)19-17-7-6-14(24)10-18(17)30-12-26-28-20(30)27-19;1-23(12-5-9(17(25)26)4-11(19)7-12)15-13-3-2-10(18)6-14(13)24-8-20-22-16(24)21-15;1-23(12-5-9(17)4-11(19)7-12)15-13-3-2-10(18)6-14(13)24-8-20-22-16(24)21-15/h4-13H,2-3H2,1H3;6-12H,1H2,2-5H3;2-8,25-26H,1H3;2-8H,1H3/q;+1;;
InChIKeyVWQGSYOLXJVFMI-UHFFFAOYSA-N
MW1676.81 g/mol
LogP15.24
Rot. Bonds12

About N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid

N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid (PubChem CID 167683532) has the molecular formula C77H60B2BrCl4F4N22O4+ and a molecular weight of 1676.81 g/mol. Its IUPAC name is N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound NameN-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid
PubChem CID167683532
Molecular FormulaC77H60B2BrCl4F4N22O4+
Molecular Weight1676.81 g/mol
Exact Mass1673.32
IUPAC NameN-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid
SMILESCN(c1cc(F)cc(-c2cnc(C3CC3)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cc(F)cc(B(O)O)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cc(F)cc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.[CH2+]C1(C)OB(c2cc(F)cc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)OC1(C)C
InChIInChI=1S/C23H17ClFN7.C22H21BClFN5O2.C16H12BClFN5O2.C16H10BrClFN5/c1-31(22-18-5-4-15(24)8-21(18)32-12-28-30-23(32)29-22)17-7-14(6-16(25)9-17)20-11-26-19(10-27-20)13-2-3-13;1-21(2)22(3,4)32-23(31-21)13-8-15(25)11-16(9-13)29(5)19-17-7-6-14(24)10-18(17)30-12-26-28-20(30)27-19;1-23(12-5-9(17(25)26)4-11(19)7-12)15-13-3-2-10(18)6-14(13)24-8-20-22-16(24)21-15;1-23(12-5-9(17)4-11(19)7-12)15-13-3-2-10(18)6-14(13)24-8-20-22-16(24)21-15/h4-13H,2-3H2,1H3;6-12H,1H2,2-5H3;2-8,25-26H,1H3;2-8H,1H3/q;+1;;
InChIKeyVWQGSYOLXJVFMI-UHFFFAOYSA-N
XLogP15.24
TPSA269.98 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.81
LogP ≤ 515.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid with MolForge

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Related Compounds

N-aminohydroxylamine;1-bromo-3-ethylbenzene;N-(3-bromophenyl)-7-chloro-2-hydrazinyl-N-methylquinazolin-4-amine;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(3-bromophenyl)-2,7-dichloro-N-methylquinazolin-4-amine;8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;diethoxymethoxyethane;2-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;2,4,7-trichloroquinazoline
CID 167651130
3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine);3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
CID 159709467
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 167593769
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 167596597
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 167636265
3-bromo-N-ethylaniline;(3E)-N-(3-bromophenyl)-6-chloro-N-ethyl-3-hydrazinylidene-4H-isoquinolin-1-amine;N-(3-bromophenyl)-8-chloro-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(3-bromophenyl)-2,7-dichloro-N-ethylquinazolin-4-amine;8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2,4,7-trichloroquinazoline
CID 172964849

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid?
The IUPAC name of N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid (CID 167683532) is N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid.
What is the SMILES notation for N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid?
The canonical SMILES for N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid is CN(c1cc(F)cc(-c2cnc(C3CC3)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cc(F)cc(B(O)O)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cc(F)cc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.[CH2+]C1(C)OB(c2cc(F)cc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)OC1(C)C.
What is the InChIKey of N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid?
The InChIKey is VWQGSYOLXJVFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7.C22H21BClFN5O2.C16H12BClFN5O2.C16H10BrClFN5/c1-31(22-18-5-4-15(24)8-21(18)32-12-28-30-23(32)29-22)17-7-14(6-16(25)9-17)20-11-26-19(10-27-20)13-2-3-13;1-21(2)22(3,4)32-23(31-21)13-8-15(25)11-16(9-13)29(5)19-17-7-6-14(24)10-18(17)30-12-26-28-20(30)27-19;1-23(12-5-9(17(25)26)4-11(19)7-12)15-13-3-2-10(18)6-14(13)24-8-20-22-16(24)21-15;1-23(12-5-9(17)4-11(19)7-12)15-13-3-2-10(18)6-14(13)24-8-20-22-16(24)21-15/h4-13H,2-3H2,1H3;6-12H,1H2,2-5H3;2-8,25-26H,1H3;2-8H,1H3/q;+1;;.
What are the key properties of N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid?
N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid has a molecular weight of 1676.81 g/mol, XLogP of 15.24, 12 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 167683532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).