N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol

C44H39BrF6N12O2 — CID 167610366

About N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol

N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol (PubChem CID 167610366) has the molecular formula C44H39BrF6N12O2 and a molecular weight of 961.77 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol
• PubChem CID: 167610366
• Molecular Formula: C44H39BrF6N12O2
• Molecular Weight: 961.77 g/mol
• Exact Mass: 960.24
• IUPAC Name: N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol
• SMILES: C#CC(C)(C)O.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)O)c3)c3c(F)cccc3n12
• InChI: InChI=1S/C22H19F3N6O.C17H12BrF3N6.C5H8O/c1-13-28-29-21-27-20(19-16(23)5-4-6-17(19)31(13)21)30(12-18(24)25)15-8-10-26-14(11-15)7-9-22(2,3)32;1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10;1-4-5(2,3)6/h4-6,8,10-11,18,32H,12H2,1-3H3;2-7,14H,8H2,1H3;1,6H,2-3H3
• InChIKey: KYNWZZJAFKGZNT-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 158.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.77
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol?

The IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol (CID 167610366) is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol.

What is the SMILES notation for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol?

The canonical SMILES for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol is C#CC(C)(C)O.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)O)c3)c3c(F)cccc3n12.

What is the InChIKey of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol?

The InChIKey is KYNWZZJAFKGZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O.C17H12BrF3N6.C5H8O/c1-13-28-29-21-27-20(19-16(23)5-4-6-17(19)31(13)21)30(12-18(24)25)15-8-10-26-14(11-15)7-9-22(2,3)32;1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10;1-4-5(2,3)6/h4-6,8,10-11,18,32H,12H2,1-3H3;2-7,14H,8H2,1H3;1,6H,2-3H3.

What are the key properties of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol?

N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol has a molecular weight of 961.77 g/mol, XLogP of 8.32, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol;2-methylbut-3-yn-2-ol is sourced from PubChem (CID 167610366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).