N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C35H41N9O5S — CID 46215005

About N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide

N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 46215005) has the molecular formula C35H41N9O5S and a molecular weight of 699.84 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 46215005
• Molecular Formula: C35H41N9O5S
• Molecular Weight: 699.84 g/mol
• Exact Mass: 699.30
• IUPAC Name: N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: CC(=O)NCCOCCOCCOCCn1cc(C(C)n2cnc3c(NCCc4ccc(O)cc4)nc(-c4csc5ccccc45)nc32)nn1
• InChI: InChI=1S/C35H41N9O5S/c1-24(30-21-43(42-41-30)14-16-48-18-20-49-19-17-47-15-13-36-25(2)45)44-23-38-32-34(37-12-11-26-7-9-27(46)10-8-26)39-33(40-35(32)44)29-22-50-31-6-4-3-5-28(29)31/h3-10,21-24,46H,11-20H2,1-2H3,(H,36,45)(H,37,39,40)
• InChIKey: CNOVRGFYARCREW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 163.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 46215005) is N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide is CC(=O)NCCOCCOCCOCCn1cc(C(C)n2cnc3c(NCCc4ccc(O)cc4)nc(-c4csc5ccccc45)nc32)nn1.

What is the InChIKey of N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is CNOVRGFYARCREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N9O5S/c1-24(30-21-43(42-41-30)14-16-48-18-20-49-19-17-47-15-13-36-25(2)45)44-23-38-32-34(37-12-11-26-7-9-27(46)10-8-26)39-33(40-35(32)44)29-22-50-31-6-4-3-5-28(29)31/h3-10,21-24,46H,11-20H2,1-2H3,(H,36,45)(H,37,39,40).

What are the key properties of N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 699.84 g/mol, XLogP of 4.45, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 46215005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).