4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide

C25H29ClFN7O2 — CID 11952402

About 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 11952402) has the molecular formula C25H29ClFN7O2 and a molecular weight of 514.01 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
• PubChem CID: 11952402
• Molecular Formula: C25H29ClFN7O2
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
• SMILES: COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCN(C)CC1
• InChI: InChI=1S/C25H29ClFN7O2/c1-33-10-12-34(13-11-33)9-3-7-29-25(35)19-15-28-8-6-21(19)31-24-22(36-2)16-30-23(32-24)18-14-17(26)4-5-20(18)27/h4-6,8,14-16H,3,7,9-13H2,1-2H3,(H,29,35)(H,28,30,31,32)
• InChIKey: NNDMZBGGYZFKQC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide (CID 11952402) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCN(C)CC1.

What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?

The InChIKey is NNDMZBGGYZFKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN7O2/c1-33-10-12-34(13-11-33)9-3-7-29-25(35)19-15-28-8-6-21(19)31-24-22(36-2)16-30-23(32-24)18-14-17(26)4-5-20(18)27/h4-6,8,14-16H,3,7,9-13H2,1-2H3,(H,29,35)(H,28,30,31,32).

What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide?

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 514.01 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 11952402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).