6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C21H26BrN5O3 — CID 145290611

IUPAC6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(OC)CC2)cc(C(=O)O)nc1Nc1ccnc(Br)c1)C(C)C
InChIInChI=1S/C21H26BrN5O3/c1-12(2)19(23)18-16(27-8-5-14(30-3)6-9-27)11-15(21(28)29)26-20(18)25-13-4-7-24-17(22)10-13/h4,7,10-12,14,23H,5-6,8-9H2,1-3H3,(H,28,29)(H,24,25,26)/b23-19+
InChIKeyKQFCVFYYWPCYLH-FCDQGJHFSA-N
MW476.38 g/mol
LogP4.32
Rot. Bonds7

About 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 145290611) has the molecular formula C21H26BrN5O3 and a molecular weight of 476.38 g/mol. Its IUPAC name is 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID145290611
Molecular FormulaC21H26BrN5O3
Molecular Weight476.38 g/mol
Exact Mass475.12
IUPAC Name6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(OC)CC2)cc(C(=O)O)nc1Nc1ccnc(Br)c1)C(C)C
InChIInChI=1S/C21H26BrN5O3/c1-12(2)19(23)18-16(27-8-5-14(30-3)6-9-27)11-15(21(28)29)26-20(18)25-13-4-7-24-17(22)10-13/h4,7,10-12,14,23H,5-6,8-9H2,1-3H3,(H,28,29)(H,24,25,26)/b23-19+
InChIKeyKQFCVFYYWPCYLH-FCDQGJHFSA-N
XLogP4.32
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 145290643
4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024109
4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024089
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024045
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033862
4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290638
ethyl 6-(cyclobutylmethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023697
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
1-(2-bromo-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;4-(4-methoxypiperidin-1-yl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;morpholine
CID 161475921
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 145290461

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 145290611) is 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCC(OC)CC2)cc(C(=O)O)nc1Nc1ccnc(Br)c1)C(C)C.
What is the InChIKey of 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is KQFCVFYYWPCYLH-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H26BrN5O3/c1-12(2)19(23)18-16(27-8-5-14(30-3)6-9-27)11-15(21(28)29)26-20(18)25-13-4-7-24-17(22)10-13/h4,7,10-12,14,23H,5-6,8-9H2,1-3H3,(H,28,29)(H,24,25,26)/b23-19+.
What are the key properties of 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 476.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).