4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

C25H34FN7O3 — CID 23787587

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 23787587) has the molecular formula C25H34FN7O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 23787587
• Molecular Formula: C25H34FN7O3
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.27
• IUPAC Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(CCNc2nc(NCCOCCOCCN)nc(NCc3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C25H34FN7O3/c1-34-22-8-4-19(5-9-22)10-12-28-23-31-24(29-13-15-36-17-16-35-14-11-27)33-25(32-23)30-18-20-2-6-21(26)7-3-20/h2-9H,10-18,27H2,1H3,(H3,28,29,30,31,32,33)
• InChIKey: KWODLGCPKMKZII-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 128.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 23787587) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is COc1ccc(CCNc2nc(NCCOCCOCCN)nc(NCc3ccc(F)cc3)n2)cc1.

What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is KWODLGCPKMKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7O3/c1-34-22-8-4-19(5-9-22)10-12-28-23-31-24(29-13-15-36-17-16-35-14-11-27)33-25(32-23)30-18-20-2-6-21(26)7-3-20/h2-9H,10-18,27H2,1H3,(H3,28,29,30,31,32,33).

What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 499.59 g/mol, XLogP of 2.69, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23787587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).