N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

C31H39N9O3 — CID 23787281

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 23787281) has the molecular formula C31H39N9O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• PubChem CID: 23787281
• Molecular Formula: C31H39N9O3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• SMILES: NCCOCCOCCNC(=O)c1ccc(CNc2nc(NCCc3ccccc3)nc(NCc3ccccn3)n2)cc1
• InChI: InChI=1S/C31H39N9O3/c32-14-18-42-20-21-43-19-17-34-28(41)26-11-9-25(10-12-26)22-36-30-38-29(35-16-13-24-6-2-1-3-7-24)39-31(40-30)37-23-27-8-4-5-15-33-27/h1-12,15H,13-14,16-23,32H2,(H,34,41)(H3,35,36,37,38,39,40)
• InChIKey: AETNLRYITBXJFY-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 161.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
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 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 23787281) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is NCCOCCOCCNC(=O)c1ccc(CNc2nc(NCCc3ccccc3)nc(NCc3ccccn3)n2)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The InChIKey is AETNLRYITBXJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O3/c32-14-18-42-20-21-43-19-17-34-28(41)26-11-9-25(10-12-26)22-36-30-38-29(35-16-13-24-6-2-1-3-7-24)39-31(40-30)37-23-27-8-4-5-15-33-27/h1-12,15H,13-14,16-23,32H2,(H,34,41)(H3,35,36,37,38,39,40).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 585.71 g/mol, XLogP of 2.87, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 23787281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).