methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate

C26H32FN7O5 — CID 23873044

About methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate

methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 23873044) has the molecular formula C26H32FN7O5 and a molecular weight of 541.58 g/mol. Its IUPAC name is methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate
• PubChem CID: 23873044
• Molecular Formula: C26H32FN7O5
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate
• SMILES: COC(=O)CNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2cccc(F)c2)n1
• InChI: InChI=1S/C26H32FN7O5/c1-37-22(35)18-31-26-33-24(32-25(34-26)30-17-19-6-5-9-21(27)16-19)29-11-13-39-15-14-38-12-10-28-23(36)20-7-3-2-4-8-20/h2-9,16H,10-15,17-18H2,1H3,(H,28,36)(H3,29,30,31,32,33,34)
• InChIKey: REQCSTRTFABAAN-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 148.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
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 methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate?

The IUPAC name of methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate (CID 23873044) is methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2cccc(F)c2)n1.

What is the InChIKey of methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate?

The InChIKey is REQCSTRTFABAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O5/c1-37-22(35)18-31-26-33-24(32-25(34-26)30-17-19-6-5-9-21(27)16-19)29-11-13-39-15-14-38-12-10-28-23(36)20-7-3-2-4-8-20/h2-9,16H,10-15,17-18H2,1H3,(H,28,36)(H3,29,30,31,32,33,34).

What are the key properties of methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate?

methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 541.58 g/mol, XLogP of 2.08, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 23873044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).