ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate

C26H34ClN5O3 — CID 129024227

IUPACethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1cc(C)nc(Cl)c1)C1CCC1
InChIInChI=1S/C26H34ClN5O3/c1-4-35-26(33)20-14-21(32-10-8-17(9-11-32)15-34-3)23(24(28)18-6-5-7-18)25(31-20)30-19-12-16(2)29-22(27)13-19/h12-14,17-18,28H,4-11,15H2,1-3H3,(H,29,30,31)/b28-24+
InChIKeyBRJSNXFOOVBLKO-ZZIIXHQDSA-N
MW500.04 g/mol
LogP5.39
Rot. Bonds9

About ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate

ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 129024227) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
PubChem CID129024227
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Nameethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1cc(C)nc(Cl)c1)C1CCC1
InChIInChI=1S/C26H34ClN5O3/c1-4-35-26(33)20-14-21(32-10-8-17(9-11-32)15-34-3)23(24(28)18-6-5-7-18)25(31-20)30-19-12-16(2)29-22(27)13-19/h12-14,17-18,28H,4-11,15H2,1-3H3,(H,29,30,31)/b28-24+
InChIKeyBRJSNXFOOVBLKO-ZZIIXHQDSA-N
XLogP5.39
TPSA100.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
6-anilino-5-(cyclobutanecarboximidoyl)-4-[3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023938
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carbaldehyde
CID 155030047
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024045
ethyl 6-(cyclobutylmethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023697
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 145290461
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate
CID 129033606
6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212
ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
CID 126742322
ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033862
methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate
CID 129033614

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate (CID 129024227) is ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1cc(C)nc(Cl)c1)C1CCC1.
What is the InChIKey of ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is BRJSNXFOOVBLKO-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-4-35-26(33)20-14-21(32-10-8-17(9-11-32)15-34-3)23(24(28)18-6-5-7-18)25(31-20)30-19-12-16(2)29-22(27)13-19/h12-14,17-18,28H,4-11,15H2,1-3H3,(H,29,30,31)/b28-24+.
What are the key properties of ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate?
ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 500.04 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 129024227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).