4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C28H32N8O2 — CID 145290638

About 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 145290638) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
• PubChem CID: 145290638
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
• SMILES: [H]/N=C(/c1c(-c2cnc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1cccc(N(C)C)c1)C(C)C
• InChI: InChI=1S/C28H32N8O2/c1-17(2)25(30)24-22(19-15-31-28(32-16-19)36-10-8-18(14-29)9-11-36)13-23(27(37)38)34-26(24)33-20-6-5-7-21(12-20)35(3)4/h5-7,12-13,15-18,30H,8-11H2,1-4H3,(H,33,34)(H,37,38)/b30-25+
• InChIKey: SNWUEQYNJFXNBQ-QCWLDUFUSA-N
• XLogP: 4.81
• TPSA: 142.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?

The IUPAC name of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 145290638) is 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?

The canonical SMILES for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2cnc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1cccc(N(C)C)c1)C(C)C.

What is the InChIKey of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?

The InChIKey is SNWUEQYNJFXNBQ-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-17(2)25(30)24-22(19-15-31-28(32-16-19)36-10-8-18(14-29)9-11-36)13-23(27(37)38)34-26(24)33-20-6-5-7-21(12-20)35(3)4/h5-7,12-13,15-18,30H,8-11H2,1-4H3,(H,33,34)(H,37,38)/b30-25+.

What are the key properties of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?

4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 512.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).