ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate

C22H31N5O2 — CID 129033621

IUPACethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccnn2C)cc(C(=O)OCC)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C22H31N5O2/c1-5-29-22(28)17-13-16(18-11-12-24-27(18)4)19(20(23)14(2)3)21(26-17)25-15-9-7-6-8-10-15/h11-15,23H,5-10H2,1-4H3,(H,25,26)/b23-20+
InChIKeyFPMQOIZHYRYSDE-BSYVCWPDSA-N
MW397.52 g/mol
LogP4.43
Rot. Bonds7

About ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate

ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate (PubChem CID 129033621) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
PubChem CID129033621
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Nameethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccnn2C)cc(C(=O)OCC)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C22H31N5O2/c1-5-29-22(28)17-13-16(18-11-12-24-27(18)4)19(20(23)14(2)3)21(26-17)25-15-9-7-6-8-10-15/h11-15,23H,5-10H2,1-4H3,(H,25,26)/b23-20+
InChIKeyFPMQOIZHYRYSDE-BSYVCWPDSA-N
XLogP4.43
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033862
4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid
CID 145290047
ethyl 1-cyclohexyl-4-(2-methylpyrazol-3-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743190
ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033597
ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033384
ethyl 6-(cyclobutylmethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023697
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024045
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033793
ethyl 4-(4-chlorophenyl)-2-(cyclohexylamino)-6-phenylpyridine-3-carboxylate
CID 53359332
ethyl 1-(1-cyclohexylethyl)imidazole-4-carboxylate
CID 114203724
ethyl 4-chloro-2-(cyclopentylamino)quinoline-3-carboxylate
CID 141107459
ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023795

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate (CID 129033621) is ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccnn2C)cc(C(=O)OCC)nc1NC1CCCCC1)C(C)C.
What is the InChIKey of ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate?
The InChIKey is FPMQOIZHYRYSDE-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-29-22(28)17-13-16(18-11-12-24-27(18)4)19(20(23)14(2)3)21(26-17)25-15-9-7-6-8-10-15/h11-15,23H,5-10H2,1-4H3,(H,25,26)/b23-20+.
What are the key properties of ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate?
ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 129033621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).