2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C₂₂H₂₁F₂N₇O₂S — CID 158413953

About 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 158413953) has the molecular formula C₂₂H₂₁F₂N₇O₂S and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

• Compound Name: 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
• PubChem CID: 158413953
• Molecular Formula: C₂₂H₂₁F₂N₇O₂S
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.14
• IUPAC Name: 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
• SMILES: CC(=O)c1cnc(N)nc1N1CC(C)C1c1nn2ccc(F)c2c(=O)n1-c1ccc(F)cc1.S
• InChI: InChI=1S/C22H19F2N7O2.H2S/c1-11-10-29(19-15(12(2)32)9-26-22(25)27-19)17(11)20-28-30-8-7-16(24)18(30)21(33)31(20)14-5-3-13(23)4-6-14;/h3-9,11,17H,10H2,1-2H3,(H2,25,26,27);1H2
• InChIKey: GZQNZUSLTPECRA-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?

The IUPAC name of 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 158413953) is 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

What is the SMILES notation for 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?

The canonical SMILES for 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is CC(=O)c1cnc(N)nc1N1CC(C)C1c1nn2ccc(F)c2c(=O)n1-c1ccc(F)cc1.S.

What is the InChIKey of 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?

The InChIKey is GZQNZUSLTPECRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2.H2S/c1-11-10-29(19-15(12(2)32)9-26-22(25)27-19)17(11)20-28-30-8-7-16(24)18(30)21(33)31(20)14-5-3-13(23)4-6-14;/h3-9,11,17H,10H2,1-2H3,(H2,25,26,27);1H2.

What are the key properties of 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?

2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 485.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 158413953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158413953 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.