2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol

C30H38N8O2 — CID 90332854

About 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 90332854) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol
• PubChem CID: 90332854
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol
• SMILES: OCCOCCN1CCN(c2nc(NCc3ccc(-c4ccccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C30H38N8O2/c39-18-20-40-19-17-36-13-15-37(16-14-36)30-34-28(27-29(35-30)38(22-33-27)25-5-1-2-6-25)32-21-23-8-10-24(11-9-23)26-7-3-4-12-31-26/h3-4,7-12,22,25,39H,1-2,5-6,13-21H2,(H,32,34,35)
• InChIKey: FAVZXVOYJWNTJL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
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 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol?

The IUPAC name of 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol (CID 90332854) is 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol?

The canonical SMILES for 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(c2nc(NCc3ccc(-c4ccccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1.

What is the InChIKey of 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol?

The InChIKey is FAVZXVOYJWNTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c39-18-20-40-19-17-36-13-15-37(16-14-36)30-34-28(27-29(35-30)38(22-33-27)25-5-1-2-6-25)32-21-23-8-10-24(11-9-23)26-7-3-4-12-31-26/h3-4,7-12,22,25,39H,1-2,5-6,13-21H2,(H,32,34,35).

What are the key properties of 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol?

2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 542.69 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 90332854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).