N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide

C29H29FN4O3 — CID 155288557

About N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide

N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide (PubChem CID 155288557) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
• PubChem CID: 155288557
• Molecular Formula: C29H29FN4O3
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.22
• IUPAC Name: N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CNCCO
• InChI: InChI=1S/C29H29FN4O3/c1-18-21(20-14-25(30)24(16-31-12-13-35)28(15-20)37-3)6-4-7-22(18)23-8-5-9-26(19(23)2)34-29(36)27-10-11-32-17-33-27/h4-11,14-15,17,31,35H,12-13,16H2,1-3H3,(H,34,36)
• InChIKey: KFYYEHBNIMCFGV-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide (CID 155288557) is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CNCCO.

What is the InChIKey of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide?

The InChIKey is KFYYEHBNIMCFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-18-21(20-14-25(30)24(16-31-12-13-35)28(15-20)37-3)6-4-7-22(18)23-8-5-9-26(19(23)2)34-29(36)27-10-11-32-17-33-27/h4-11,14-15,17,31,35H,12-13,16H2,1-3H3,(H,34,36).

What are the key properties of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide?

N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 155288557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).