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

C27H34FN7O4 — CID 23984555

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

N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23984555) has the molecular formula C27H34FN7O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23984555
• Molecular Formula: C27H34FN7O4
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.27
• IUPAC Name: N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(NCCOCCOCCNc1nc(NCc2ccccc2F)nc(N2CCOCC2)n1)c1ccccc1
• InChI: InChI=1S/C27H34FN7O4/c28-23-9-5-4-8-22(23)20-31-26-32-25(33-27(34-26)35-12-16-39-17-13-35)30-11-15-38-19-18-37-14-10-29-24(36)21-6-2-1-3-7-21/h1-9H,10-20H2,(H,29,36)(H2,30,31,32,33,34)
• InChIKey: OPZHFAVRHJZPGV-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
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-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23984555) is N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNc1nc(NCc2ccccc2F)nc(N2CCOCC2)n1)c1ccccc1.

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

The InChIKey is OPZHFAVRHJZPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O4/c28-23-9-5-4-8-22(23)20-31-26-32-25(33-27(34-26)35-12-16-39-17-13-35)30-11-15-38-19-18-37-14-10-29-24(36)21-6-2-1-3-7-21/h1-9H,10-20H2,(H,29,36)(H2,30,31,32,33,34).

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

N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 539.61 g/mol, XLogP of 2.33, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-[(2-fluorophenyl)methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23984555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).