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

IUPAC2-[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
SMILESCC(=O)c1cnc(N)nc1N1CC(C)C1c1nn2ccc(F)c2c(=O)n1-c1ccc(F)cc1.S
InChIInChI=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
InChIKeyGZQNZUSLTPECRA-UHFFFAOYSA-N
MW485.52 g/mol
LogP2.65
Rot. Bonds4

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 Name2-[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 CID158413953
Molecular FormulaC22H21F2N7O2S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC Name2-[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
SMILESCC(=O)c1cnc(N)nc1N1CC(C)C1c1nn2ccc(F)c2c(=O)n1-c1ccc(F)cc1.S
InChIInChI=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
InChIKeyGZQNZUSLTPECRA-UHFFFAOYSA-N
XLogP2.65
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).