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

C35H39FN6O4 — CID 69071617

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

4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 69071617) has the molecular formula C35H39FN6O4 and a molecular weight of 626.73 g/mol. Its IUPAC name is 4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69071617
• Molecular Formula: C35H39FN6O4
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.30
• IUPAC Name: 4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• SMILES: CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c1
• InChI: InChI=1S/C35H39FN6O4/c1-23-10-7-11-24(2)32(23)40-33(44)29-22-37-35(41-34(29)46-28-13-8-12-26(20-28)38-25(3)43)39-27-14-15-31(30(36)21-27)45-19-9-18-42-16-5-4-6-17-42/h7-8,10-15,20-22H,4-6,9,16-19H2,1-3H3,(H,38,43)(H,40,44)(H,37,39,41)
• InChIKey: IUDMOAWKZXGXNA-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
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-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (CID 69071617) is 4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c1.

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

The InChIKey is IUDMOAWKZXGXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O4/c1-23-10-7-11-24(2)32(23)40-33(44)29-22-37-35(41-34(29)46-28-13-8-12-26(20-28)38-25(3)43)39-27-14-15-31(30(36)21-27)45-19-9-18-42-16-5-4-6-17-42/h7-8,10-15,20-22H,4-6,9,16-19H2,1-3H3,(H,38,43)(H,40,44)(H,37,39,41).

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

4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 626.73 g/mol, XLogP of 7.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69071617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).