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

C43H42FN7O3 — CID 69066232

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

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide (PubChem CID 69066232) has the molecular formula C43H42FN7O3 and a molecular weight of 723.85 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 69066232
• Molecular Formula: C43H42FN7O3
• Molecular Weight: 723.85 g/mol
• Exact Mass: 723.33
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)nc1Oc1cccc(-c2ccnc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C43H42FN7O3/c1-29-12-9-13-30(2)39(29)49-41(52)35-28-46-43(47-33-18-19-38(36(44)27-33)53-25-11-24-51-22-7-4-8-23-51)50-42(35)54-34-17-10-16-32(26-34)37-20-21-45-40(48-37)31-14-5-3-6-15-31/h3,5-6,9-10,12-21,26-28H,4,7-8,11,22-25H2,1-2H3,(H,49,52)(H,46,47,50)
• InChIKey: WKRJVUSFMWZWGQ-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.85
LogP ≤ 5	9.40
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 N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide (CID 69066232) is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)nc1Oc1cccc(-c2ccnc(-c3ccccc3)n2)c1.

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

The InChIKey is WKRJVUSFMWZWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42FN7O3/c1-29-12-9-13-30(2)39(29)49-41(52)35-28-46-43(47-33-18-19-38(36(44)27-33)53-25-11-24-51-22-7-4-8-23-51)50-42(35)54-34-17-10-16-32(26-34)37-20-21-45-40(48-37)31-14-5-3-6-15-31/h3,5-6,9-10,12-21,26-28H,4,7-8,11,22-25H2,1-2H3,(H,49,52)(H,46,47,50).

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

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 723.85 g/mol, XLogP of 9.40, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-4-[3-(2-phenylpyrimidin-4-yl)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 69066232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).