4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol

C30H38N8O2Si — CID 164764185

About 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol

4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol (PubChem CID 164764185) has the molecular formula C30H38N8O2Si and a molecular weight of 570.77 g/mol. Its IUPAC name is 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

• Compound Name: 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol
• PubChem CID: 164764185
• Molecular Formula: C30H38N8O2Si
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.29
• IUPAC Name: 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol
• SMILES: CC(C)(C)[Si](C)(C)OCCn1cnc2c(-n3cnc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
• InChI: InChI=1S/C30H38N8O2Si/c1-30(2,3)41(4,5)40-19-18-37-20-32-26-27(37)33-29(34-28(26)38-21-31-24-8-6-7-9-25(24)38)36-16-14-35(15-17-36)22-10-12-23(39)13-11-22/h6-13,20-21,39H,14-19H2,1-5H3
• InChIKey: YYDFTOKASXBSOK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol?

The IUPAC name of 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol (CID 164764185) is 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol.

What is the SMILES notation for 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol?

The canonical SMILES for 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol is CC(C)(C)[Si](C)(C)OCCn1cnc2c(-n3cnc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.

What is the InChIKey of 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol?

The InChIKey is YYDFTOKASXBSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2Si/c1-30(2,3)41(4,5)40-19-18-37-20-32-26-27(37)33-29(34-28(26)38-21-31-24-8-6-7-9-25(24)38)36-16-14-35(15-17-36)22-10-12-23(39)13-11-22/h6-13,20-21,39H,14-19H2,1-5H3.

What are the key properties of 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol?

4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 570.77 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 164764185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).