N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide

C26H33N7O4 — CID 164725221

About N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide

N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide (PubChem CID 164725221) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
• PubChem CID: 164725221
• Molecular Formula: C26H33N7O4
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
• SMILES: NCCOCCOCCCCCNC(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1
• InChI: InChI=1S/C26H33N7O4/c27-10-14-36-16-15-35-12-3-1-2-11-28-25(34)21-8-6-20(7-9-21)23-18-30-26(33-19-31-32-24(23)33)29-17-22-5-4-13-37-22/h4-9,13,18-19H,1-3,10-12,14-17,27H2,(H,28,34)(H,29,30)
• InChIKey: QRGBRECIAUERPF-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 141.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	2.89
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-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide?

The IUPAC name of N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide (CID 164725221) is N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide.

What is the SMILES notation for N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide?

The canonical SMILES for N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide is NCCOCCOCCCCCNC(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1.

What is the InChIKey of N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide?

The InChIKey is QRGBRECIAUERPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c27-10-14-36-16-15-35-12-3-1-2-11-28-25(34)21-8-6-20(7-9-21)23-18-30-26(33-19-31-32-24(23)33)29-17-22-5-4-13-37-22/h4-9,13,18-19H,1-3,10-12,14-17,27H2,(H,28,34)(H,29,30).

What are the key properties of N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide?

N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide has a molecular weight of 507.60 g/mol, XLogP of 2.89, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide is sourced from PubChem (CID 164725221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).