4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide

C36H39Cl3FN7O4 — CID 69069731

About 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide

4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 69069731) has the molecular formula C36H39Cl3FN7O4 and a molecular weight of 759.11 g/mol. Its IUPAC name is 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
• PubChem CID: 69069731
• Molecular Formula: C36H39Cl3FN7O4
• Molecular Weight: 759.11 g/mol
• Exact Mass: 757.21
• IUPAC Name: 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c(Cl)c1
• InChI: InChI=1S/C36H39Cl3FN7O4/c1-4-47(5-2)35(49)23-10-12-30(28(39)20-23)51-34-25(33(48)43-32-26(37)8-6-9-27(32)38)22-41-36(44-34)42-24-11-13-31(29(40)21-24)50-19-7-14-46-17-15-45(3)16-18-46/h6,8-13,20-22H,4-5,7,14-19H2,1-3H3,(H,43,48)(H,41,42,44)
• InChIKey: RCRJBWAQWUJSNY-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.11
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (CID 69069731) is 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c(Cl)c1.

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

The InChIKey is RCRJBWAQWUJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl3FN7O4/c1-4-47(5-2)35(49)23-10-12-30(28(39)20-23)51-34-25(33(48)43-32-26(37)8-6-9-27(32)38)22-41-36(44-34)42-24-11-13-31(29(40)21-24)50-19-7-14-46-17-15-45(3)16-18-46/h6,8-13,20-22H,4-5,7,14-19H2,1-3H3,(H,43,48)(H,41,42,44).

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

4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 759.11 g/mol, XLogP of 7.86, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69069731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).