N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C38H52FN9O5 — CID 143583894

About N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 143583894) has the molecular formula C38H52FN9O5 and a molecular weight of 733.89 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 143583894
• Molecular Formula: C38H52FN9O5
• Molecular Weight: 733.89 g/mol
• Exact Mass: 733.41
• IUPAC Name: N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: C=C(NCCOCCOCCN)C1(C)C=CC(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCc3ccc(F)cc3)n2)=CC1
• InChI: InChI=1S/C38H52FN9O5/c1-29(41-17-21-51-25-24-50-20-16-40)38(2)14-12-33(13-15-38)45-37-47-35(46-36(48-37)44-28-30-8-10-32(39)11-9-30)43-19-23-53-27-26-52-22-18-42-34(49)31-6-4-3-5-7-31/h3-14,41H,1,15-28,40H2,2H3,(H,42,49)(H3,43,44,45,46,47,48)
• InChIKey: KUNQQNLCLKAXDB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 178.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.89
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 143583894) is N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is C=C(NCCOCCOCCN)C1(C)C=CC(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCc3ccc(F)cc3)n2)=CC1.

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

The InChIKey is KUNQQNLCLKAXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52FN9O5/c1-29(41-17-21-51-25-24-50-20-16-40)38(2)14-12-33(13-15-38)45-37-47-35(46-36(48-37)44-28-30-8-10-32(39)11-9-30)43-19-23-53-27-26-52-22-18-42-34(49)31-6-4-3-5-7-31/h3-14,41H,1,15-28,40H2,2H3,(H,42,49)(H3,43,44,45,46,47,48).

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

N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 733.89 g/mol, XLogP of 3.86, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]-4-methylcyclohexa-1,5-dien-1-yl]amino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 143583894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).