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

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 Name: 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
• Molecular Formula: C₇₇H₆₀B₂BrCl₄F₄N₂₂O₄+
• Molecular Weight: 1676.81 g/mol
• Exact Mass: 1673.32
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: VWQGSYOLXJVFMI-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 269.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.81
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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'}

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).

Sources

• PubChem CID 167683532 — identifiers, structure, computed properties (public domain)

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