2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone

C15H22N6O — CID 18108146

IUPAC2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)N1CCCCCC1
InChIInChI=1S/C15H22N6O/c1-10-12(9-13(22)20-7-5-3-4-6-8-20)11(2)21-15(17-10)18-14(16)19-21/h3-9H2,1-2H3,(H2,16,19)
InChIKeyNWOHAOJGLABJAN-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.27
Rot. Bonds2

About 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone (PubChem CID 18108146) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone
PubChem CID18108146
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)N1CCCCCC1
InChIInChI=1S/C15H22N6O/c1-10-12(9-13(22)20-7-5-3-4-6-8-20)11(2)21-15(17-10)18-14(16)19-21/h3-9H2,1-2H3,(H2,16,19)
InChIKeyNWOHAOJGLABJAN-UHFFFAOYSA-N
XLogP1.27
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone
CID 94823059
1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750374
1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 134015615
1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 50750167
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38078973
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
CID 50750233
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(3R)-3-methylmorpholin-4-yl]ethanone
CID 94145768
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 24544566
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55848451
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 167917176
1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone (CID 18108146) is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone is Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCCCCC1.
What is the InChIKey of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone?
The InChIKey is NWOHAOJGLABJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-10-12(9-13(22)20-7-5-3-4-6-8-20)11(2)21-15(17-10)18-14(16)19-21/h3-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone?
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone has a molecular weight of 302.38 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 18108146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).