ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate

C28H36N6O3 — CID 129033597

IUPACethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1NC1CCN(CC#N)C1)C(C)C
InChIInChI=1S/C28H36N6O3/c1-4-37-28(35)24-17-23(20-5-7-22(8-6-20)34-13-15-36-16-14-34)25(26(30)19(2)3)27(32-24)31-21-9-11-33(18-21)12-10-29/h5-8,17,19,21,30H,4,9,11-16,18H2,1-3H3,(H,31,32)/b30-26+
InChIKeyDTUGCMVCIONQDV-URGPHPNLSA-N
MW504.64 g/mol
LogP3.80
Rot. Bonds9

About ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate

ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate (PubChem CID 129033597) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
PubChem CID129033597
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Nameethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1NC1CCN(CC#N)C1)C(C)C
InChIInChI=1S/C28H36N6O3/c1-4-37-28(35)24-17-23(20-5-7-22(8-6-20)34-13-15-36-16-14-34)25(26(30)19(2)3)27(32-24)31-21-9-11-33(18-21)12-10-29/h5-8,17,19,21,30H,4,9,11-16,18H2,1-3H3,(H,31,32)/b30-26+
InChIKeyDTUGCMVCIONQDV-URGPHPNLSA-N
XLogP3.80
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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-(1-ethoxyethenyl)-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 129033553
ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
CID 129033621
ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033862
6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid
CID 129023727
4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid
CID 145290047
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023687
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 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate
CID 129033707
ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-pyrrolidin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742917
[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium
CID 145290249
ethyl 6-(cyclobutylmethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023697

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate (CID 129033597) is ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1NC1CCN(CC#N)C1)C(C)C.
What is the InChIKey of ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The InChIKey is DTUGCMVCIONQDV-URGPHPNLSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-4-37-28(35)24-17-23(20-5-7-22(8-6-20)34-13-15-36-16-14-34)25(26(30)19(2)3)27(32-24)31-21-9-11-33(18-21)12-10-29/h5-8,17,19,21,30H,4,9,11-16,18H2,1-3H3,(H,31,32)/b30-26+.
What are the key properties of ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate has a molecular weight of 504.64 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 129033597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).