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

C22H20ClN7O2 — CID 123173395

IUPAC2-[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
SMILESCC(=O)c1cnc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C22H20ClN7O2/c1-12-4-3-5-14(10-12)30-20(27-29-9-6-16(23)18(29)21(30)32)17-7-8-28(17)19-15(13(2)31)11-25-22(24)26-19/h3-6,9-11,17H,7-8H2,1-2H3,(H2,24,25,26)
InChIKeyWFYWVYODPISQPI-UHFFFAOYSA-N
MW449.90 g/mol
LogP2.97
Rot. Bonds4

About 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

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 (PubChem CID 123173395) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123173395
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name2-[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
SMILESCC(=O)c1cnc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C22H20ClN7O2/c1-12-4-3-5-14(10-12)30-20(27-29-9-6-16(23)18(29)21(30)32)17-7-8-28(17)19-15(13(2)31)11-25-22(24)26-19/h3-6,9-11,17H,7-8H2,1-2H3,(H2,24,25,26)
InChIKeyWFYWVYODPISQPI-UHFFFAOYSA-N
XLogP2.97
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cnc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of 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?
The InChIKey is WFYWVYODPISQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-12-4-3-5-14(10-12)30-20(27-29-9-6-16(23)18(29)21(30)32)17-7-8-28(17)19-15(13(2)31)11-25-22(24)26-19/h3-6,9-11,17H,7-8H2,1-2H3,(H2,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 449.90 g/mol, XLogP of 2.97, 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-(3-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 123173395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).