2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol

C30H38N8O3 — CID 136510967

About 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol

2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol (PubChem CID 136510967) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol
• PubChem CID: 136510967
• Molecular Formula: C30H38N8O3
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol
• SMILES: OCCOCCN1CCN(c2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C30H38N8O3/c39-16-18-41-17-15-36-11-13-37(14-12-36)30-34-28(27-29(35-30)38(21-33-27)23-5-1-2-6-23)32-20-22-9-10-25(31-19-22)24-7-3-4-8-26(24)40/h3-4,7-10,19,21,23,39-40H,1-2,5-6,11-18,20H2,(H,32,34,35)
• InChIKey: KTBKAKUHCLSLRR-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 124.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
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 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol?

The IUPAC name of 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol (CID 136510967) is 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol.

What is the SMILES notation for 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol?

The canonical SMILES for 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol is OCCOCCN1CCN(c2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1.

What is the InChIKey of 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol?

The InChIKey is KTBKAKUHCLSLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3/c39-16-18-41-17-15-36-11-13-37(14-12-36)30-34-28(27-29(35-30)38(21-33-27)23-5-1-2-6-23)32-20-22-9-10-25(31-19-22)24-7-3-4-8-26(24)40/h3-4,7-10,19,21,23,39-40H,1-2,5-6,11-18,20H2,(H,32,34,35).

What are the key properties of 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol?

2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol has a molecular weight of 558.69 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136510967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).