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

C41H52FN7O5 — CID 69062548

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

4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 69062548) has the molecular formula C41H52FN7O5 and a molecular weight of 741.91 g/mol. Its IUPAC name is 4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
• PubChem CID: 69062548
• Molecular Formula: C41H52FN7O5
• Molecular Weight: 741.91 g/mol
• Exact Mass: 741.40
• IUPAC Name: 4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
• SMILES: CCN(CC)C(=O)CCc1ccc(OC)c(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c1
• InChI: InChI=1S/C41H52FN7O5/c1-7-49(8-2)37(50)18-14-30-13-16-35(52-6)36(25-30)54-40-32(39(51)45-38-28(3)11-9-12-29(38)4)27-43-41(46-40)44-31-15-17-34(33(42)26-31)53-24-10-19-48-22-20-47(5)21-23-48/h9,11-13,15-17,25-27H,7-8,10,14,18-24H2,1-6H3,(H,45,51)(H,43,44,46)
• InChIKey: PNQNRLIRYFTXCA-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.91
LogP ≤ 5	6.85
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-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (CID 69062548) is 4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-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-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is CCN(CC)C(=O)CCc1ccc(OC)c(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c1.

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

The InChIKey is PNQNRLIRYFTXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN7O5/c1-7-49(8-2)37(50)18-14-30-13-16-35(52-6)36(25-30)54-40-32(39(51)45-38-28(3)11-9-12-29(38)4)27-43-41(46-40)44-31-15-17-34(33(42)26-31)53-24-10-19-48-22-20-47(5)21-23-48/h9,11-13,15-17,25-27H,7-8,10,14,18-24H2,1-6H3,(H,45,51)(H,43,44,46).

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

4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 741.91 g/mol, XLogP of 6.85, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69062548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).