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

C40H51N7O8 — CID 69060311

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

2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide (PubChem CID 69060311) has the molecular formula C40H51N7O8 and a molecular weight of 757.89 g/mol. Its IUPAC name is 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 69060311
• Molecular Formula: C40H51N7O8
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.38
• IUPAC Name: 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide
• SMILES: COCCNC(=O)c1ccc(Oc2nc(Nc3cc(OC)c(OC)c(OCCCN4CCN(C)CC4)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1
• InChI: InChI=1S/C40H51N7O8/c1-26-10-8-11-27(2)35(26)44-38(49)30-25-42-40(45-39(30)55-31-13-12-28(22-32(31)51-5)37(48)41-14-21-50-4)43-29-23-33(52-6)36(53-7)34(24-29)54-20-9-15-47-18-16-46(3)17-19-47/h8,10-13,22-25H,9,14-21H2,1-7H3,(H,41,48)(H,44,49)(H,42,43,45)
• InChIKey: LDILATQPEZKNDV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 157.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide (CID 69060311) is 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide is COCCNC(=O)c1ccc(Oc2nc(Nc3cc(OC)c(OC)c(OCCCN4CCN(C)CC4)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1.

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

The InChIKey is LDILATQPEZKNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O8/c1-26-10-8-11-27(2)35(26)44-38(49)30-25-42-40(45-39(30)55-31-13-12-28(22-32(31)51-5)37(48)41-14-21-50-4)43-29-23-33(52-6)36(53-7)34(24-29)54-20-9-15-47-18-16-46(3)17-19-47/h8,10-13,22-25H,9,14-21H2,1-7H3,(H,41,48)(H,44,49)(H,42,43,45).

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

2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 757.89 g/mol, XLogP of 5.30, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 69060311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).