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

C37H46N8O4 — CID 69063593

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

N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide (PubChem CID 69063593) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 69063593
• Molecular Formula: C37H46N8O4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.36
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
• SMILES: COc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(N4CCNCC4)cc3)n2)ccc1OCCN1CCN(C)CC1
• InChI: InChI=1S/C37H46N8O4/c1-26-6-5-7-27(2)34(26)41-35(46)31-25-39-37(42-36(31)49-30-11-9-29(10-12-30)45-16-14-38-15-17-45)40-28-8-13-32(33(24-28)47-4)48-23-22-44-20-18-43(3)19-21-44/h5-13,24-25,38H,14-23H2,1-4H3,(H,41,46)(H,39,40,42)
• InChIKey: HLNVHKWELAKUKA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 116.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide (CID 69063593) is N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide is COc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(N4CCNCC4)cc3)n2)ccc1OCCN1CCN(C)CC1.

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

The InChIKey is HLNVHKWELAKUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O4/c1-26-6-5-7-27(2)34(26)41-35(46)31-25-39-37(42-36(31)49-30-11-9-29(10-12-30)45-16-14-38-15-17-45)40-28-8-13-32(33(24-28)47-4)48-23-22-44-20-18-43(3)19-21-44/h5-13,24-25,38H,14-23H2,1-4H3,(H,41,46)(H,39,40,42).

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

N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide has a molecular weight of 666.83 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 69063593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).