N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C32H39FN8O3 — CID 23872819

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23872819) has the molecular formula C32H39FN8O3 and a molecular weight of 602.72 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23872819
• Molecular Formula: C32H39FN8O3
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.31
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCCc3ccccc3)nc(NCc3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C32H39FN8O3/c33-27-10-6-26(7-11-27)23-37-31-39-30(36-16-14-24-4-2-1-3-5-24)40-32(41-31)38-28-12-8-25(9-13-28)22-29(42)35-17-19-44-21-20-43-18-15-34/h1-13H,14-23,34H2,(H,35,42)(H3,36,37,38,39,40,41)
• InChIKey: ANSRJYMBXCMXPF-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
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 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23872819) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCCc3ccccc3)nc(NCc3ccc(F)cc3)n2)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The InChIKey is ANSRJYMBXCMXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O3/c33-27-10-6-26(7-11-27)23-37-31-39-30(36-16-14-24-4-2-1-3-5-24)40-32(41-31)38-28-12-8-25(9-13-28)22-29(42)35-17-19-44-21-20-43-18-15-34/h1-13H,14-23,34H2,(H,35,42)(H3,36,37,38,39,40,41).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 602.72 g/mol, XLogP of 3.67, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23872819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).