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

C14H14N7O+ — CID 2397121

IUPAC2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)[nH+]c(N2CCN(C=O)CC2)c1C#N
InChIInChI=1S/C14H13N7O/c15-2-1-10-11(7-16)13(18)19-14(12(10)8-17)21-5-3-20(9-22)4-6-21/h9H,1,3-6H2,(H2,18,19)/p+1
InChIKeyJLICFWOVWLMQBJ-UHFFFAOYSA-O
MW296.31 g/mol
LogP-0.83
Rot. Bonds3

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

2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 2397121) has the molecular formula C14H14N7O+ and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile
PubChem CID2397121
Molecular FormulaC14H14N7O+
Molecular Weight296.31 g/mol
Exact Mass296.13
IUPAC Name2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)[nH+]c(N2CCN(C=O)CC2)c1C#N
InChIInChI=1S/C14H13N7O/c15-2-1-10-11(7-16)13(18)19-14(12(10)8-17)21-5-3-20(9-22)4-6-21/h9H,1,3-6H2,(H2,18,19)/p+1
InChIKeyJLICFWOVWLMQBJ-UHFFFAOYSA-O
XLogP-0.83
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(azepan-1-yl)-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile
CID 2125363
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-[(1S)-1-cyano-2-phenylethyl]-6-morpholin-4-ylpyridin-1-ium-3,5-dicarbonitrile
CID 7129524
2-amino-4-(cyanomethyl)-6-(furan-2-ylmethylamino)pyridin-1-ium-3,5-dicarbonitrile
CID 2397154
5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4009619
2-(4-formylpiperazin-1-yl)sulfonylacetonitrile
CID 130652130
2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile
CID 4580332
2,4,5-trichloro-6-morpholin-4-ylpyridin-1-ium-3-carbonitrile
CID 6938265
4-[4-(aminomethyl)phenyl]piperazine-1-carbaldehyde
CID 83641590
4-(3-aminopropyl)piperazine-1-carbaldehyde
CID 21054641
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile (CID 2397121) is 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile is N#CCc1c(C#N)c(N)[nH+]c(N2CCN(C=O)CC2)c1C#N.
What is the InChIKey of 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is JLICFWOVWLMQBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N7O/c15-2-1-10-11(7-16)13(18)19-14(12(10)8-17)21-5-3-20(9-22)4-6-21/h9H,1,3-6H2,(H2,18,19)/p+1.
What are the key properties of 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile?
2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 296.31 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 2397121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).