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

C28H39FN8O3 — CID 23816310

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23816310) has the molecular formula C28H39FN8O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23816310
• Molecular Formula: C28H39FN8O3
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.31
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: CCC(CC)Nc1nc(NCc2ccc(F)cc2)nc(Nc2ccc(C(=O)NCCOCCOCCN)cc2)n1
• InChI: InChI=1S/C28H39FN8O3/c1-3-23(4-2)33-27-35-26(32-19-20-5-9-22(29)10-6-20)36-28(37-27)34-24-11-7-21(8-12-24)25(38)31-14-16-40-18-17-39-15-13-30/h5-12,23H,3-4,13-19,30H2,1-2H3,(H,31,38)(H3,32,33,34,35,36,37)
• InChIKey: JVZKFGOHHGZTJN-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	3.69
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]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23816310) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide is CCC(CC)Nc1nc(NCc2ccc(F)cc2)nc(Nc2ccc(C(=O)NCCOCCOCCN)cc2)n1.

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

The InChIKey is JVZKFGOHHGZTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN8O3/c1-3-23(4-2)33-27-35-26(32-19-20-5-9-22(29)10-6-20)36-28(37-27)34-24-11-7-21(8-12-24)25(38)31-14-16-40-18-17-39-15-13-30/h5-12,23H,3-4,13-19,30H2,1-2H3,(H,31,38)(H3,32,33,34,35,36,37).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 554.67 g/mol, XLogP of 3.69, 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]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23816310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).