N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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

C42H35BrF6N12O2 — CID 167670758

About N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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 167670758) has the molecular formula C42H35BrF6N12O2 and a molecular weight of 933.72 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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: 167670758
• Molecular Formula: C42H35BrF6N12O2
• Molecular Weight: 933.72 g/mol
• Exact Mass: 932.21
• IUPAC Name: N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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.CC(C)(O)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12
• InChI: InChI=1S/C21H17F3N6O.C16H10BrF3N6.C5H8O/c1-21(2,31)8-6-13-10-14(7-9-25-13)29(11-17(23)24)19-18-15(22)4-3-5-16(18)30-12-26-28-20(30)27-19;17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15;1-4-5(2,3)6/h3-5,7,9-10,12,17,31H,11H2,1-2H3;1-6,8,13H,7H2;1,6H,2-3H3
• InChIKey: UBNNBPUGTCAYAV-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 158.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.72
LogP ≤ 5	7.70
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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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 167670758) is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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.CC(C)(O)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12.

What is the InChIKey of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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 UBNNBPUGTCAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O.C16H10BrF3N6.C5H8O/c1-21(2,31)8-6-13-10-14(7-9-25-13)29(11-17(23)24)19-18-15(22)4-3-5-16(18)30-12-26-28-20(30)27-19;17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15;1-4-5(2,3)6/h3-5,7,9-10,12,17,31H,11H2,1-2H3;1-6,8,13H,7H2;1,6H,2-3H3.

What are the key properties of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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 933.72 g/mol, XLogP of 7.70, 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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-[2,2-difluoroethyl-(6-fluoro-[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 167670758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).