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

C14H13N7O — CID 3371158

IUPAC2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)nc(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)
InChIKeyJLICFWOVWLMQBJ-UHFFFAOYSA-N
MW295.31 g/mol
LogP-0.25
Rot. Bonds3

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

2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile (PubChem CID 3371158) has the molecular formula C14H13N7O and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile
PubChem CID3371158
Molecular FormulaC14H13N7O
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)nc(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)
InChIKeyJLICFWOVWLMQBJ-UHFFFAOYSA-N
XLogP-0.25
TPSA133.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile (CID 3371158) is 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile is N#CCc1c(C#N)c(N)nc(N2CCN(C=O)CC2)c1C#N.
What is the InChIKey of 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile?
The InChIKey is JLICFWOVWLMQBJ-UHFFFAOYSA-N. 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).
What are the key properties of 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile?
2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile has a molecular weight of 295.31 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(cyanomethyl)-6-(4-formylpiperazin-1-yl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3371158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).