3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile

C14H11N5 — CID 82817545

IUPAC3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile
SMILESN#CCc1ccc(Nc2nccc(C#N)c2N)cc1
InChIInChI=1S/C14H11N5/c15-7-5-10-1-3-12(4-2-10)19-14-13(17)11(9-16)6-8-18-14/h1-4,6,8H,5,17H2,(H,18,19)
InChIKeyGTZLIEZYVKABTG-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.35
Rot. Bonds3

About 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile

3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile (PubChem CID 82817545) has the molecular formula C14H11N5 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile
PubChem CID82817545
Molecular FormulaC14H11N5
Molecular Weight249.28 g/mol
Exact Mass249.10
IUPAC Name3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile
SMILESN#CCc1ccc(Nc2nccc(C#N)c2N)cc1
InChIInChI=1S/C14H11N5/c15-7-5-10-1-3-12(4-2-10)19-14-13(17)11(9-16)6-8-18-14/h1-4,6,8H,5,17H2,(H,18,19)
InChIKeyGTZLIEZYVKABTG-UHFFFAOYSA-N
XLogP2.35
TPSA98.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile?
The IUPAC name of 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile (CID 82817545) is 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile?
The canonical SMILES for 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile is N#CCc1ccc(Nc2nccc(C#N)c2N)cc1.
What is the InChIKey of 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile?
The InChIKey is GTZLIEZYVKABTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5/c15-7-5-10-1-3-12(4-2-10)19-14-13(17)11(9-16)6-8-18-14/h1-4,6,8H,5,17H2,(H,18,19).
What are the key properties of 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile?
3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile has a molecular weight of 249.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile is sourced from PubChem (CID 82817545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).