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

C26H34FN7O3 — CID 23928943

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

N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23928943) has the molecular formula C26H34FN7O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23928943
• Molecular Formula: C26H34FN7O3
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CC(C)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc(F)cc2)n1
• InChI: InChI=1S/C26H34FN7O3/c1-19(2)31-26-33-24(32-25(34-26)30-18-20-8-10-22(27)11-9-20)29-13-15-37-17-16-36-14-12-28-23(35)21-6-4-3-5-7-21/h3-11,19H,12-18H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34)
• InChIKey: WETFXGRGBWINSY-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23928943) is N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is CC(C)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc(F)cc2)n1.

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

The InChIKey is WETFXGRGBWINSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O3/c1-19(2)31-26-33-24(32-25(34-26)30-18-20-8-10-22(27)11-9-20)29-13-15-37-17-16-36-14-12-28-23(35)21-6-4-3-5-7-21/h3-11,19H,12-18H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34).

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

N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 511.60 g/mol, XLogP of 3.32, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23928943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).