N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide

C37H38Cl2N6O5 — CID 11479615

About N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide

N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide (PubChem CID 11479615) has the molecular formula C37H38Cl2N6O5 and a molecular weight of 717.65 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide
• PubChem CID: 11479615
• Molecular Formula: C37H38Cl2N6O5
• Molecular Weight: 717.65 g/mol
• Exact Mass: 716.23
• IUPAC Name: N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide
• SMILES: COc1cc(Nc2ncc(C(=O)Nc3c(Cl)cccc3Cl)c(Oc3ccc4ccccc4c3)n2)cc(OC)c1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C37H38Cl2N6O5/c1-44-15-17-45(18-16-44)14-7-19-49-34-31(47-2)21-26(22-32(34)48-3)41-37-40-23-28(35(46)42-33-29(38)10-6-11-30(33)39)36(43-37)50-27-13-12-24-8-4-5-9-25(24)20-27/h4-6,8-13,20-23H,7,14-19H2,1-3H3,(H,42,46)(H,40,41,43)
• InChIKey: IMSQPNQRFPTPLX-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.65
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide (CID 11479615) is N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide is COc1cc(Nc2ncc(C(=O)Nc3c(Cl)cccc3Cl)c(Oc3ccc4ccccc4c3)n2)cc(OC)c1OCCCN1CCN(C)CC1.

What is the InChIKey of N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide?

The InChIKey is IMSQPNQRFPTPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2N6O5/c1-44-15-17-45(18-16-44)14-7-19-49-34-31(47-2)21-26(22-32(34)48-3)41-37-40-23-28(35(46)42-33-29(38)10-6-11-30(33)39)36(43-37)50-27-13-12-24-8-4-5-9-25(24)20-27/h4-6,8-13,20-23H,7,14-19H2,1-3H3,(H,42,46)(H,40,41,43).

What are the key properties of N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide?

N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide has a molecular weight of 717.65 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-naphthalen-2-yloxypyrimidine-5-carboxamide is sourced from PubChem (CID 11479615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).