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

C21H20N8O2 — CID 90064404

IUPAC2-[(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
SMILESCC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(C)c2c(=O)n1-c1ccccn1
InChIInChI=1S/C21H20N8O2/c1-12-6-10-28-17(12)20(31)29(16-5-3-4-8-23-16)19(26-28)15-7-9-27(15)18-14(13(2)30)11-24-21(22)25-18/h3-6,8,10-11,15H,7,9H2,1-2H3,(H2,22,24,25)/t15-/m0/s1
InChIKeyPPHNKKDYSKFLPT-HNNXBMFYSA-N
MW416.45 g/mol
LogP1.71
Rot. Bonds4

About 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

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 (PubChem CID 90064404) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID90064404
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name2-[(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
SMILESCC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(C)c2c(=O)n1-c1ccccn1
InChIInChI=1S/C21H20N8O2/c1-12-6-10-28-17(12)20(31)29(16-5-3-4-8-23-16)19(26-28)15-7-9-27(15)18-14(13(2)30)11-24-21(22)25-18/h3-6,8,10-11,15H,7,9H2,1-2H3,(H2,22,24,25)/t15-/m0/s1
InChIKeyPPHNKKDYSKFLPT-HNNXBMFYSA-N
XLogP1.71
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(C)c2c(=O)n1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is PPHNKKDYSKFLPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-12-6-10-28-17(12)20(31)29(16-5-3-4-8-23-16)19(26-28)15-7-9-27(15)18-14(13(2)30)11-24-21(22)25-18/h3-6,8,10-11,15H,7,9H2,1-2H3,(H2,22,24,25)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90064404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).