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

C21H17Cl2N7O — CID 164565612

IUPAC5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cnnc2Cl)ccc1N
InChIInChI=1S/C21H17Cl2N7O/c22-17-10-28-29-20(23)16(17)11-31-14-2-3-18(25)15(7-14)19(26)13-6-12(8-24)21(27-9-13)30-4-1-5-30/h2-3,6-7,9-10,26H,1,4-5,11,25H2/b26-19+
InChIKeyOJOSUJUQLGTHGQ-LGUFXXKBSA-N
MW454.32 g/mol
LogP3.84
Rot. Bonds6

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

5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile (PubChem CID 164565612) has the molecular formula C21H17Cl2N7O and a molecular weight of 454.32 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
PubChem CID164565612
Molecular FormulaC21H17Cl2N7O
Molecular Weight454.32 g/mol
Exact Mass453.09
IUPAC Name5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cnnc2Cl)ccc1N
InChIInChI=1S/C21H17Cl2N7O/c22-17-10-28-29-20(23)16(17)11-31-14-2-3-18(25)15(7-14)19(26)13-6-12(8-24)21(27-9-13)30-4-1-5-30/h2-3,6-7,9-10,26H,1,4-5,11,25H2/b26-19+
InChIKeyOJOSUJUQLGTHGQ-LGUFXXKBSA-N
XLogP3.84
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164566012
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 164566035
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-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565784
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-[(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-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-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 166462316
4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline
CID 164565902
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-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile (CID 164565612) is 5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cnnc2Cl)ccc1N.
What is the InChIKey of 5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?
The InChIKey is OJOSUJUQLGTHGQ-LGUFXXKBSA-N. The full InChI is InChI=1S/C21H17Cl2N7O/c22-17-10-28-29-20(23)16(17)11-31-14-2-3-18(25)15(7-14)19(26)13-6-12(8-24)21(27-9-13)30-4-1-5-30/h2-3,6-7,9-10,26H,1,4-5,11,25H2/b26-19+.
What are the key properties of 5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?
5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 454.32 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 164565612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).