2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile

C15H17N6+ — CID 2125363

IUPAC2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)[nH+]c(N2CCCCCC2)c1C#N
InChIInChI=1S/C15H16N6/c16-6-5-11-12(9-17)14(19)20-15(13(11)10-18)21-7-3-1-2-4-8-21/h1-5,7-8H2,(H2,19,20)/p+1
InChIKeyLCWSSQPZSOUGKZ-UHFFFAOYSA-O
MW281.34 g/mol
LogP1.27
Rot. Bonds2

About 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile

2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 2125363) has the molecular formula C15H17N6+ and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile
PubChem CID2125363
Molecular FormulaC15H17N6+
Molecular Weight281.34 g/mol
Exact Mass281.15
IUPAC Name2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)[nH+]c(N2CCCCCC2)c1C#N
InChIInChI=1S/C15H16N6/c16-6-5-11-12(9-17)14(19)20-15(13(11)10-18)21-7-3-1-2-4-8-21/h1-5,7-8H2,(H2,19,20)/p+1
InChIKeyLCWSSQPZSOUGKZ-UHFFFAOYSA-O
XLogP1.27
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile
CID 2397121
2-(4-acetylpiperazin-1-yl)-6-amino-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile
CID 2410752
2-amino-4-(cyanomethyl)-6-(2,3-dihydroindol-1-yl)pyridin-1-ium-3,5-dicarbonitrile
CID 2103923
2-amino-4-(cyanomethyl)-6-(furan-2-ylmethylamino)pyridin-1-ium-3,5-dicarbonitrile
CID 2397154
4-amino-6-piperidin-1-ylpyrimidine-5-carbonitrile
CID 90436574
2-amino-4-[(1S)-1-cyano-2-phenylethyl]-6-morpholin-4-ylpyridin-1-ium-3,5-dicarbonitrile
CID 7129524
1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 6945861
2-amino-6-piperidin-1-ylpyridin-1-ium-3,5-dicarbaldehyde
CID 6946907
3,3-dimethyl-6-piperidin-1-yl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 7358488
3-amino-5-pyrrolidin-1-ylthiophene-2,4-dicarbonitrile
CID 102162761
2-amino-6-pyrrolidin-1-ylbenzonitrile;sulfamide
CID 67401886
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)acetonitrile
CID 106527584

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile (CID 2125363) is 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile is N#CCc1c(C#N)c(N)[nH+]c(N2CCCCCC2)c1C#N.
What is the InChIKey of 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is LCWSSQPZSOUGKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N6/c16-6-5-11-12(9-17)14(19)20-15(13(11)10-18)21-7-3-1-2-4-8-21/h1-5,7-8H2,(H2,19,20)/p+1.
What are the key properties of 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 281.34 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 2125363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).