2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide

C39H50N8O5 — CID 11491007

About 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide

2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide (PubChem CID 11491007) has the molecular formula C39H50N8O5 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 11491007
• Molecular Formula: C39H50N8O5
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.39
• IUPAC Name: 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
• SMILES: COc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(N4CCNCC4)cc3)n2)cc(OC)c1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C39H50N8O5/c1-27-8-6-9-28(2)35(27)43-37(48)32-26-41-39(44-38(32)52-31-12-10-30(11-13-31)47-17-14-40-15-18-47)42-29-24-33(49-4)36(34(25-29)50-5)51-23-7-16-46-21-19-45(3)20-22-46/h6,8-13,24-26,40H,7,14-23H2,1-5H3,(H,43,48)(H,41,42,44)
• InChIKey: TZLRCUNCXZVRSF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 125.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide?

The IUPAC name of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide (CID 11491007) is 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide is COc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(N4CCNCC4)cc3)n2)cc(OC)c1OCCCN1CCN(C)CC1.

What is the InChIKey of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide?

The InChIKey is TZLRCUNCXZVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N8O5/c1-27-8-6-9-28(2)35(27)43-37(48)32-26-41-39(44-38(32)52-31-12-10-30(11-13-31)47-17-14-40-15-18-47)42-29-24-33(49-4)36(34(25-29)50-5)51-23-7-16-46-21-19-45(3)20-22-46/h6,8-13,24-26,40H,7,14-23H2,1-5H3,(H,43,48)(H,41,42,44).

What are the key properties of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide?

2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide has a molecular weight of 710.88 g/mol, XLogP of 5.32, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 11491007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).