4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C21H25ClN4O2 — CID 129023947

IUPAC4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(Cl)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C21H25ClN4O2/c1-12(2)19(23)18-15(13-8-9-17(22)24-11-13)10-16(21(27)28)26-20(18)25-14-6-4-3-5-7-14/h8-12,14,23H,3-7H2,1-2H3,(H,25,26)(H,27,28)/b23-19+
InChIKeyVFJFPKQSCVHLEL-FCDQGJHFSA-N
MW400.91 g/mol
LogP5.26
Rot. Bonds6

About 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129023947) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID129023947
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(Cl)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C21H25ClN4O2/c1-12(2)19(23)18-15(13-8-9-17(22)24-11-13)10-16(21(27)28)26-20(18)25-14-6-4-3-5-7-14/h8-12,14,23H,3-7H2,1-2H3,(H,25,26)(H,27,28)/b23-19+
InChIKeyVFJFPKQSCVHLEL-FCDQGJHFSA-N
XLogP5.26
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129023947) is 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(Cl)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is VFJFPKQSCVHLEL-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-12(2)19(23)18-15(13-8-9-17(22)24-11-13)10-16(21(27)28)26-20(18)25-14-6-4-3-5-7-14/h8-12,14,23H,3-7H2,1-2H3,(H,25,26)(H,27,28)/b23-19+.
What are the key properties of 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 400.91 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-6-(cyclohexylamino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129023947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).