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

C35H41FN6O5 — CID 11365745

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

4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 11365745) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
• PubChem CID: 11365745
• Molecular Formula: C35H41FN6O5
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.31
• IUPAC Name: 4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
• SMILES: COc1cccc(OC)c1Oc1nc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C35H41FN6O5/c1-23-9-6-10-24(2)31(23)39-33(43)26-22-37-35(40-34(26)47-32-29(44-4)11-7-12-30(32)45-5)38-25-13-14-28(27(36)21-25)46-20-8-15-42-18-16-41(3)17-19-42/h6-7,9-14,21-22H,8,15-20H2,1-5H3,(H,39,43)(H,37,38,40)
• InChIKey: DFAQQFJMJQPCCA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	6.05
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 4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (CID 11365745) is 4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is COc1cccc(OC)c1Oc1nc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.

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

The InChIKey is DFAQQFJMJQPCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-23-9-6-10-24(2)31(23)39-33(43)26-22-37-35(40-34(26)47-32-29(44-4)11-7-12-30(32)45-5)38-25-13-14-28(27(36)21-25)46-20-8-15-42-18-16-41(3)17-19-42/h6-7,9-14,21-22H,8,15-20H2,1-5H3,(H,39,43)(H,37,38,40).

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

4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 644.75 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 11365745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).