5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile

C23H20Cl2N6O — CID 164566012

IUPAC5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C23H20Cl2N6O/c1-13-21(25)18(19(24)11-29-13)12-32-16-3-4-20(27)17(8-16)22(28)15-7-14(9-26)23(30-10-15)31-5-2-6-31/h3-4,7-8,10-11,28H,2,5-6,12,27H2,1H3/b28-22+
InChIKeyNCJFVNNIXAWVEN-XAYXJRQQSA-N
MW467.36 g/mol
LogP4.75
Rot. Bonds6

About 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile (PubChem CID 164566012) has the molecular formula C23H20Cl2N6O and a molecular weight of 467.36 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
PubChem CID164566012
Molecular FormulaC23H20Cl2N6O
Molecular Weight467.36 g/mol
Exact Mass466.11
IUPAC Name5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C23H20Cl2N6O/c1-13-21(25)18(19(24)11-29-13)12-32-16-3-4-20(27)17(8-16)22(28)15-7-14(9-26)23(30-10-15)31-5-2-6-31/h3-4,7-8,10-11,28H,2,5-6,12,27H2,1H3/b28-22+
InChIKeyNCJFVNNIXAWVEN-XAYXJRQQSA-N
XLogP4.75
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565612
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 164566035
4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline
CID 164565902
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile
CID 170709071
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 170708728
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 164565676
5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565784
2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline
CID 164566011
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile
CID 164566044
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 164566085
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile
CID 166462313
5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile
CID 164565915

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile (CID 164566012) is 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N.
What is the InChIKey of 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?
The InChIKey is NCJFVNNIXAWVEN-XAYXJRQQSA-N. The full InChI is InChI=1S/C23H20Cl2N6O/c1-13-21(25)18(19(24)11-29-13)12-32-16-3-4-20(27)17(8-16)22(28)15-7-14(9-26)23(30-10-15)31-5-2-6-31/h3-4,7-8,10-11,28H,2,5-6,12,27H2,1H3/b28-22+.
What are the key properties of 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?
5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 467.36 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 164566012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).