About ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate
ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate (PubChem CID 175365184) has the molecular formula C34H45N9O2
and a molecular weight of 611.80 g/mol. Its IUPAC name is ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate.
Molecular Properties
| Compound Name | ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate |
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| PubChem CID | 175365184 |
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| Molecular Formula | C34H45N9O2 |
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| Molecular Weight | 611.80 g/mol |
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| Exact Mass | 611.37 |
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| IUPAC Name | ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate |
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| SMILES | CCOC(=O)CCCCCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCNC5)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C34H45N9O2/c1-2-45-31(44)12-8-3-4-9-19-41-20-22-42(23-21-41)28-15-13-27(14-16-28)37-33-36-25-30-32(40-33)43(29-17-18-35-24-29)34(39-30)38-26-10-6-5-7-11-26/h5-7,10-11,13-16,25,29,35H,2-4,8-9,12,17-24H2,1H3,(H,38,39)(H,36,37,40) |
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| InChIKey | XKJTVFUYJWSULJ-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 112.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 611.80 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate (CID 175365184) is ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCNC5)c4n3)cc2)CC1.
What is the InChIKey of ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate?
The InChIKey is XKJTVFUYJWSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O2/c1-2-45-31(44)12-8-3-4-9-19-41-20-22-42(23-21-41)28-15-13-27(14-16-28)37-33-36-25-30-32(40-33)43(29-17-18-35-24-29)34(39-30)38-26-10-6-5-7-11-26/h5-7,10-11,13-16,25,29,35H,2-4,8-9,12,17-24H2,1H3,(H,38,39)(H,36,37,40).
What are the key properties of ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate?
ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate has a molecular weight of 611.80 g/mol, XLogP of 5.48, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[4-[(8-anilino-9-pyrrolidin-3-ylpurin-2-yl)amino]phenyl]piperazin-1-yl]heptanoate is sourced from PubChem (CID 175365184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).