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

C23H21F3N6 — CID 156536284

About N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536284) has the molecular formula C23H21F3N6 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156536284
• Molecular Formula: C23H21F3N6
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.18
• IUPAC Name: N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)C)c3)c3c(F)cccc3n12
• InChI: InChI=1S/C23H21F3N6/c1-14-29-30-22-28-21(20-17(24)6-5-7-18(20)32(14)22)31(13-19(25)26)16-9-11-27-15(12-16)8-10-23(2,3)4/h5-7,9,11-12,19H,13H2,1-4H3
• InChIKey: HNNFCEGZJJGBHR-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 59.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536284) is N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)C)c3)c3c(F)cccc3n12.

What is the InChIKey of N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is HNNFCEGZJJGBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6/c1-14-29-30-22-28-21(20-17(24)6-5-7-18(20)32(14)22)31(13-19(25)26)16-9-11-27-15(12-16)8-10-23(2,3)4/h5-7,9,11-12,19H,13H2,1-4H3.

What are the key properties of N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 438.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).