4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

C36H41FN6O4 — CID 11215874

About 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 11215874) has the molecular formula C36H41FN6O4 and a molecular weight of 640.76 g/mol. Its IUPAC name is 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• PubChem CID: 11215874
• Molecular Formula: C36H41FN6O4
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.32
• IUPAC Name: 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)nc1Oc1ccccc1C(=O)N(C)C
• InChI: InChI=1S/C36H41FN6O4/c1-24-12-10-13-25(2)32(24)40-33(44)28-23-38-36(41-34(28)47-30-15-7-6-14-27(30)35(45)42(3)4)39-26-16-17-31(29(37)22-26)46-21-11-20-43-18-8-5-9-19-43/h6-7,10,12-17,22-23H,5,8-9,11,18-21H2,1-4H3,(H,40,44)(H,38,39,41)
• InChIKey: CCECQKRWDRWBJJ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	6.98
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-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (CID 11215874) is 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)nc1Oc1ccccc1C(=O)N(C)C.

What is the InChIKey of 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The InChIKey is CCECQKRWDRWBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O4/c1-24-12-10-13-25(2)32(24)40-33(44)28-23-38-36(41-34(28)47-30-15-7-6-14-27(30)35(45)42(3)4)39-26-16-17-31(29(37)22-26)46-21-11-20-43-18-8-5-9-19-43/h6-7,10,12-17,22-23H,5,8-9,11,18-21H2,1-4H3,(H,40,44)(H,38,39,41).

What are the key properties of 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 640.76 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 11215874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).