4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

C36H39ClF2N6O4 — CID 69066619

About 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 69066619) has the molecular formula C36H39ClF2N6O4 and a molecular weight of 693.20 g/mol. Its IUPAC name is 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69066619
• Molecular Formula: C36H39ClF2N6O4
• Molecular Weight: 693.20 g/mol
• Exact Mass: 692.27
• IUPAC Name: 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)ncc2C(=O)Nc2ccccc2F)c(Cl)c1
• InChI: InChI=1S/C36H39ClF2N6O4/c1-3-45(4-2)35(47)24-13-15-31(27(37)21-24)49-34-26(33(46)42-30-12-7-6-11-28(30)38)23-40-36(43-34)41-25-14-16-32(29(39)22-25)48-20-10-19-44-17-8-5-9-18-44/h6-7,11-16,21-23H,3-5,8-10,17-20H2,1-2H3,(H,42,46)(H,40,41,43)
• InChIKey: JJCVKQUCKGXTCU-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (CID 69066619) is 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)ncc2C(=O)Nc2ccccc2F)c(Cl)c1.

What is the InChIKey of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The InChIKey is JJCVKQUCKGXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF2N6O4/c1-3-45(4-2)35(47)24-13-15-31(27(37)21-24)49-34-26(33(46)42-30-12-7-6-11-28(30)38)23-40-36(43-34)41-25-14-16-32(29(39)22-25)48-20-10-19-44-17-8-5-9-18-44/h6-7,11-16,21-23H,3-5,8-10,17-20H2,1-2H3,(H,42,46)(H,40,41,43).

What are the key properties of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 693.20 g/mol, XLogP of 7.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69066619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).