2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H17ClFN7O2 — CID 123435559

IUPAC2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1cnc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN7O2/c1-11(31)14-10-25-21(24)26-18(14)28-8-7-16(28)19-27-29-9-6-15(22)17(29)20(32)30(19)13-4-2-12(23)3-5-13/h2-6,9-10,16H,7-8H2,1H3,(H2,24,25,26)
InChIKeyZBIACAHHSVDFJV-UHFFFAOYSA-N
MW453.87 g/mol
LogP2.80
Rot. Bonds4

About 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 123435559) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID123435559
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1cnc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN7O2/c1-11(31)14-10-25-21(24)26-18(14)28-8-7-16(28)19-27-29-9-6-15(22)17(29)20(32)30(19)13-4-2-12(23)3-5-13/h2-6,9-10,16H,7-8H2,1H3,(H2,24,25,26)
InChIKeyZBIACAHHSVDFJV-UHFFFAOYSA-N
XLogP2.80
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123173395
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane
CID 162000909
2-amino-4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 118445932
2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 162159225
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
2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-methyl-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064404
4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159780642
2-amino-4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane
CID 158424036
2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118478052
2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
CID 90064372
2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118446074
2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 72949385

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 123435559) is 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)c1cnc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZBIACAHHSVDFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c1-11(31)14-10-25-21(24)26-18(14)28-8-7-16(28)19-27-29-9-6-15(22)17(29)20(32)30(19)13-4-2-12(23)3-5-13/h2-6,9-10,16H,7-8H2,1H3,(H2,24,25,26).
What are the key properties of 2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 453.87 g/mol, XLogP of 2.80, 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)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 123435559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).