4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline

C23H23Cl2N5O — CID 164565902

IUPAC4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc(N2CCCC2)nc1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C23H23Cl2N5O/c1-14-22(25)18(19(24)12-28-14)13-31-16-5-6-20(26)17(10-16)23(27)15-4-7-21(29-11-15)30-8-2-3-9-30/h4-7,10-12,27H,2-3,8-9,13,26H2,1H3/b27-23+
InChIKeyIKPUGDWRWHGULK-SLEBQGDGSA-N
MW456.38 g/mol
LogP5.27
Rot. Bonds6

About 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline

4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline (PubChem CID 164565902) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline
PubChem CID164565902
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc(N2CCCC2)nc1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C23H23Cl2N5O/c1-14-22(25)18(19(24)12-28-14)13-31-16-5-6-20(26)17(10-16)23(27)15-4-7-21(29-11-15)30-8-2-3-9-30/h4-7,10-12,27H,2-3,8-9,13,26H2,1H3/b27-23+
InChIKeyIKPUGDWRWHGULK-SLEBQGDGSA-N
XLogP5.27
TPSA88.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 164565855
ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 164565870
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline
CID 164565862
2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline
CID 164566011
2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridine-3-carboximidoyl]-4-[(3,5-dichloro-4-pyridinyl)methoxy]aniline
CID 164566173
3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 164565886
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
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-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565612
methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156297

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline?
The IUPAC name of 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline (CID 164565902) is 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline.
What is the SMILES notation for 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline?
The canonical SMILES for 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline is [H]/N=C(\c1ccc(N2CCCC2)nc1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N.
What is the InChIKey of 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline?
The InChIKey is IKPUGDWRWHGULK-SLEBQGDGSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c1-14-22(25)18(19(24)12-28-14)13-31-16-5-6-20(26)17(10-16)23(27)15-4-7-21(29-11-15)30-8-2-3-9-30/h4-7,10-12,27H,2-3,8-9,13,26H2,1H3/b27-23+.
What are the key properties of 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline?
4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline has a molecular weight of 456.38 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline is sourced from PubChem (CID 164565902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).