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

C32H39FN8O4 — CID 23816198

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23816198) has the molecular formula C32H39FN8O4 and a molecular weight of 618.71 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23816198
• Molecular Formula: C32H39FN8O4
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.31
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: COc1ccc(CNc2nc(NCc3ccc(F)cc3)nc(Nc3ccc(CC(=O)NCCOCCOCCN)cc3)n2)cc1
• InChI: InChI=1S/C32H39FN8O4/c1-43-28-12-6-25(7-13-28)22-37-31-39-30(36-21-24-2-8-26(33)9-3-24)40-32(41-31)38-27-10-4-23(5-11-27)20-29(42)35-15-17-45-19-18-44-16-14-34/h2-13H,14-22,34H2,1H3,(H,35,42)(H3,36,37,38,39,40,41)
• InChIKey: CWEJKGLBGFLNNZ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 157.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23816198) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-[(4-methoxyphenyl)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-[(4-fluorophenyl)methylamino]-6-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is COc1ccc(CNc2nc(NCc3ccc(F)cc3)nc(Nc3ccc(CC(=O)NCCOCCOCCN)cc3)n2)cc1.

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

The InChIKey is CWEJKGLBGFLNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O4/c1-43-28-12-6-25(7-13-28)22-37-31-39-30(36-21-24-2-8-26(33)9-3-24)40-32(41-31)38-27-10-4-23(5-11-27)20-29(42)35-15-17-45-19-18-44-16-14-34/h2-13H,14-22,34H2,1H3,(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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 618.71 g/mol, XLogP of 3.64, 19 rotatable bonds, 5 hydrogen bond donors, and 11 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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23816198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).