methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate

C34H38FN7O7 — CID 157218790

About methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate

methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate (PubChem CID 157218790) has the molecular formula C34H38FN7O7 and a molecular weight of 675.72 g/mol. Its IUPAC name is methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate
• PubChem CID: 157218790
• Molecular Formula: C34H38FN7O7
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.28
• IUPAC Name: methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate
• SMILES: COC(=O)c1cc(Nc2nc(NCCOCCOCCCC(C)=O)nc(Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)n2)ccc1O
• InChI: InChI=1S/C34H38FN7O7/c1-22(43)4-3-16-48-18-19-49-17-15-36-32-40-33(42-34(41-32)39-27-13-14-29(44)28(20-27)31(46)47-2)38-26-11-7-24(8-12-26)30(45)37-21-23-5-9-25(35)10-6-23/h5-14,20,44H,3-4,15-19,21H2,1-2H3,(H,37,45)(H3,36,38,39,40,41,42)
• InChIKey: XPMAEBXOUJBFSF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 185.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate?

The IUPAC name of methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate (CID 157218790) is methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate.

What is the SMILES notation for methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate?

The canonical SMILES for methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate is COC(=O)c1cc(Nc2nc(NCCOCCOCCCC(C)=O)nc(Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)n2)ccc1O.

What is the InChIKey of methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate?

The InChIKey is XPMAEBXOUJBFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O7/c1-22(43)4-3-16-48-18-19-49-17-15-36-32-40-33(42-34(41-32)39-27-13-14-29(44)28(20-27)31(46)47-2)38-26-11-7-24(8-12-26)30(45)37-21-23-5-9-25(35)10-6-23/h5-14,20,44H,3-4,15-19,21H2,1-2H3,(H,37,45)(H3,36,38,39,40,41,42).

What are the key properties of methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate?

methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate has a molecular weight of 675.72 g/mol, XLogP of 4.73, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 157218790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).