6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid

C24H32N6O3 — CID 129023727

IUPAC6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2cnc(N3CCOCC3)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C24H32N6O3/c1-15(2)21(25)20-18(16-13-26-24(27-14-16)30-8-10-33-11-9-30)12-19(23(31)32)29-22(20)28-17-6-4-3-5-7-17/h12-15,17,25H,3-11H2,1-2H3,(H,28,29)(H,31,32)/b25-21+
InChIKeyCSTVQMYEULINMI-NJNXFGOHSA-N
MW452.56 g/mol
LogP3.84
Rot. Bonds7

About 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid

6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid (PubChem CID 129023727) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid
PubChem CID129023727
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2cnc(N3CCOCC3)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C24H32N6O3/c1-15(2)21(25)20-18(16-13-26-24(27-14-16)30-8-10-33-11-9-30)12-19(23(31)32)29-22(20)28-17-6-4-3-5-7-17/h12-15,17,25H,3-11H2,1-2H3,(H,28,29)(H,31,32)/b25-21+
InChIKeyCSTVQMYEULINMI-NJNXFGOHSA-N
XLogP3.84
TPSA124.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid (CID 129023727) is 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2cnc(N3CCOCC3)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C.
What is the InChIKey of 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid?
The InChIKey is CSTVQMYEULINMI-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-15(2)21(25)20-18(16-13-26-24(27-14-16)30-8-10-33-11-9-30)12-19(23(31)32)29-22(20)28-17-6-4-3-5-7-17/h12-15,17,25H,3-11H2,1-2H3,(H,28,29)(H,31,32)/b25-21+.
What are the key properties of 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid?
6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid has a molecular weight of 452.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129023727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).