2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide

C26H27Cl2N5O2 — CID 18422103

About 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide

2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide (PubChem CID 18422103) has the molecular formula C26H27Cl2N5O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
• PubChem CID: 18422103
• Molecular Formula: C26H27Cl2N5O2
• Molecular Weight: 512.44 g/mol
• Exact Mass: 511.15
• IUPAC Name: 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1
• InChI: InChI=1S/C26H27Cl2N5O2/c1-17-6-7-21(29-26(35)20-13-23(27)31-24(28)14-20)15-22(17)30-25(34)19-5-3-4-18(12-19)16-33-10-8-32(2)9-11-33/h3-7,12-15H,8-11,16H2,1-2H3,(H,29,35)(H,30,34)
• InChIKey: CXTCQTVJBNGRPJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide (CID 18422103) is 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1.

What is the InChIKey of 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide?

The InChIKey is CXTCQTVJBNGRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2/c1-17-6-7-21(29-26(35)20-13-23(27)31-24(28)14-20)15-22(17)30-25(34)19-5-3-4-18(12-19)16-33-10-8-32(2)9-11-33/h3-7,12-15H,8-11,16H2,1-2H3,(H,29,35)(H,30,34).

What are the key properties of 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide?

2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 18422103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).