6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid

C29H30N6O2 — CID 145290543

IUPAC6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1ccccc1)C1CC(C)C1
InChIInChI=1S/C29H30N6O2/c1-18-13-21(14-18)27(31)26-23(15-24(29(36)37)34-28(26)33-22-5-3-2-4-6-22)20-7-8-25(32-17-20)35-11-9-19(16-30)10-12-35/h2-8,15,17-19,21,31H,9-14H2,1H3,(H,33,34)(H,36,37)/b31-27+
InChIKeyZYFJQYPIDRNTQW-TVKQRKNISA-N
MW494.60 g/mol
LogP5.74
Rot. Bonds7

About 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid

6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid (PubChem CID 145290543) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid
PubChem CID145290543
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1ccccc1)C1CC(C)C1
InChIInChI=1S/C29H30N6O2/c1-18-13-21(14-18)27(31)26-23(15-24(29(36)37)34-28(26)33-22-5-3-2-4-6-22)20-7-8-25(32-17-20)35-11-9-19(16-30)10-12-35/h2-8,15,17-19,21,31H,9-14H2,1H3,(H,33,34)(H,36,37)/b31-27+
InChIKeyZYFJQYPIDRNTQW-TVKQRKNISA-N
XLogP5.74
TPSA125.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-anilino-5-ethanimidoyl-4-(6-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxylic acid
CID 129023646
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023687
ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
CID 162605284
4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290638
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033793
[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium
CID 145290623
6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid
CID 129023897
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-methoxy-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 129013282
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741806
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 145290461
6-(3-chloroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
CID 145290475

Frequently Asked Questions

What is the IUPAC name of 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid (CID 145290543) is 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1ccccc1)C1CC(C)C1.
What is the InChIKey of 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid?
The InChIKey is ZYFJQYPIDRNTQW-TVKQRKNISA-N. The full InChI is InChI=1S/C29H30N6O2/c1-18-13-21(14-18)27(31)26-23(15-24(29(36)37)34-28(26)33-22-5-3-2-4-6-22)20-7-8-25(32-17-20)35-11-9-19(16-30)10-12-35/h2-8,15,17-19,21,31H,9-14H2,1H3,(H,33,34)(H,36,37)/b31-27+.
What are the key properties of 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid?
6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid has a molecular weight of 494.60 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).