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

C31H36F2N8O3 — CID 23758130

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23758130) has the molecular formula C31H36F2N8O3 and a molecular weight of 606.68 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23758130
• Molecular Formula: C31H36F2N8O3
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.29
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCc3cccc(F)c3)n2)cc1
• InChI: InChI=1S/C31H36F2N8O3/c32-25-8-4-23(5-9-25)20-36-29-39-30(37-21-24-2-1-3-26(33)18-24)41-31(40-29)38-27-10-6-22(7-11-27)19-28(42)35-13-15-44-17-16-43-14-12-34/h1-11,18H,12-17,19-21,34H2,(H,35,42)(H3,36,37,38,39,40,41)
• InChIKey: CZSDWXQZTHDOHO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	3.77
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-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23758130) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-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-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCc3cccc(F)c3)n2)cc1.

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

The InChIKey is CZSDWXQZTHDOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O3/c32-25-8-4-23(5-9-25)20-36-29-39-30(37-21-24-2-1-3-26(33)18-24)41-31(40-29)38-27-10-6-22(7-11-27)19-28(42)35-13-15-44-17-16-43-14-12-34/h1-11,18H,12-17,19-21,34H2,(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-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 606.68 g/mol, XLogP of 3.77, 18 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-[(3-fluorophenyl)methylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23758130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).