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 |
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| PubChem CID | 136510967 |
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| Molecular Formula | C30H38N8O3 |
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| Molecular Weight | 558.69 g/mol |
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| Exact Mass | 558.31 |
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| IUPAC Name | 2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol |
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| SMILES | OCCOCCN1CCN(c2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1 |
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| 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) |
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| InChIKey | KTBKAKUHCLSLRR-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 124.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).