ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate

C30H37N5O2 — CID 129033707

IUPACethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)cc(C(=O)OCC)nc1Nc1ccccc1
InChIInChI=1S/C30H37N5O2/c1-6-37-29(36)26-20-25(27(21(2)31)28(33-26)32-23-10-8-7-9-11-23)22-12-14-24(15-13-22)34-16-18-35(19-17-34)30(3,4)5/h7-15,20,31H,6,16-19H2,1-5H3,(H,32,33)/b31-21+
InChIKeyNXFRPZZOHDCEJS-NJZRLIGZSA-N
MW499.66 g/mol
LogP5.98
Rot. Bonds7

About ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate

ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate (PubChem CID 129033707) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate
PubChem CID129033707
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Nameethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)cc(C(=O)OCC)nc1Nc1ccccc1
InChIInChI=1S/C30H37N5O2/c1-6-37-29(36)26-20-25(27(21(2)31)28(33-26)32-23-10-8-7-9-11-23)22-12-14-24(15-13-22)34-16-18-35(19-17-34)30(3,4)5/h7-15,20,31H,6,16-19H2,1-5H3,(H,32,33)/b31-21+
InChIKeyNXFRPZZOHDCEJS-NJZRLIGZSA-N
XLogP5.98
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.98
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-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033384
6-(3-chloroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
CID 145290475
[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium
CID 145290249
6-anilino-5-ethanimidoyl-4-(6-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxylic acid
CID 129023646
6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
CID 129033704
ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
CID 162605284
ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033597
6-anilino-5-ethanimidoyl-4-(4-hydroxypiperidin-1-yl)pyridine-2-carbaldehyde;methoxyethane
CID 145290098
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033793
6-anilino-4-chloro-5-ethanimidoylpyridine-2-carboxylic acid
CID 145290171
4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid
CID 145290047
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-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate?
The IUPAC name of ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate (CID 129033707) is ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate?
The canonical SMILES for ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate is [H]/N=C(\C)c1c(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)cc(C(=O)OCC)nc1Nc1ccccc1.
What is the InChIKey of ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate?
The InChIKey is NXFRPZZOHDCEJS-NJZRLIGZSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-6-37-29(36)26-20-25(27(21(2)31)28(33-26)32-23-10-8-7-9-11-23)22-12-14-24(15-13-22)34-16-18-35(19-17-34)30(3,4)5/h7-15,20,31H,6,16-19H2,1-5H3,(H,32,33)/b31-21+.
What are the key properties of ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate?
ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate is sourced from PubChem (CID 129033707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).