4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide

C41H50ClN7O6 — CID 69062647

About 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide

4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide (PubChem CID 69062647) has the molecular formula C41H50ClN7O6 and a molecular weight of 772.35 g/mol. Its IUPAC name is 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide
• PubChem CID: 69062647
• Molecular Formula: C41H50ClN7O6
• Molecular Weight: 772.35 g/mol
• Exact Mass: 771.35
• IUPAC Name: 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide
• SMILES: COc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(CC(=O)N4CCCC4)cc3Cl)n2)cc(OCCCN2CCN(C)CC2)c1OC
• InChI: InChI=1S/C41H50ClN7O6/c1-27-10-8-11-28(2)37(27)45-39(51)31-26-43-41(46-40(31)55-33-13-12-29(22-32(33)42)23-36(50)49-15-6-7-16-49)44-30-24-34(52-4)38(53-5)35(25-30)54-21-9-14-48-19-17-47(3)18-20-48/h8,10-13,22,24-26H,6-7,9,14-21,23H2,1-5H3,(H,45,51)(H,43,44,46)
• InChIKey: SMMOASGINAIWKB-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.35
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide (CID 69062647) is 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide is COc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(CC(=O)N4CCCC4)cc3Cl)n2)cc(OCCCN2CCN(C)CC2)c1OC.

What is the InChIKey of 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide?

The InChIKey is SMMOASGINAIWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN7O6/c1-27-10-8-11-28(2)37(27)45-39(51)31-26-43-41(46-40(31)55-33-13-12-29(22-32(33)42)23-36(50)49-15-6-7-16-49)44-30-24-34(52-4)38(53-5)35(25-30)54-21-9-14-48-19-17-47(3)18-20-48/h8,10-13,22,24-26H,6-7,9,14-21,23H2,1-5H3,(H,45,51)(H,43,44,46).

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

4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide has a molecular weight of 772.35 g/mol, XLogP of 6.73, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 69062647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).