5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile

C24H25N7O — CID 164566035

IUPAC5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCCC2)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N
InChIInChI=1S/C24H25N7O/c1-15-12-29-30-16(2)21(15)14-32-19-5-6-22(26)20(10-19)23(27)18-9-17(11-25)24(28-13-18)31-7-3-4-8-31/h5-6,9-10,12-13,27H,3-4,7-8,14,26H2,1-2H3/b27-23+
InChIKeyFTFSRLJUYKCHPJ-SLEBQGDGSA-N
MW427.51 g/mol
LogP3.54
Rot. Bonds6

About 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 164566035) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
PubChem CID164566035
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCCC2)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N
InChIInChI=1S/C24H25N7O/c1-15-12-29-30-16(2)21(15)14-32-19-5-6-22(26)20(10-19)23(27)18-9-17(11-25)24(28-13-18)31-7-3-4-8-31/h5-6,9-10,12-13,27H,3-4,7-8,14,26H2,1-2H3/b27-23+
InChIKeyFTFSRLJUYKCHPJ-SLEBQGDGSA-N
XLogP3.54
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.54
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-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-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565612
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]-3-fluoro-2-methoxybenzonitrile
CID 166462525
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile
CID 166462500
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-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-(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
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-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile
CID 166462313

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 164566035) is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CCCC2)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N.
What is the InChIKey of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The InChIKey is FTFSRLJUYKCHPJ-SLEBQGDGSA-N. The full InChI is InChI=1S/C24H25N7O/c1-15-12-29-30-16(2)21(15)14-32-19-5-6-22(26)20(10-19)23(27)18-9-17(11-25)24(28-13-18)31-7-3-4-8-31/h5-6,9-10,12-13,27H,3-4,7-8,14,26H2,1-2H3/b27-23+.
What are the key properties of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 427.51 g/mol, XLogP of 3.54, 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-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 164566035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).