About ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate
ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate (PubChem CID 69020283) has the molecular formula C31H43N9O3
and a molecular weight of 589.75 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate.
Molecular Properties
| Compound Name | ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate |
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| PubChem CID | 69020283 |
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| Molecular Formula | C31H43N9O3 |
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| Molecular Weight | 589.75 g/mol |
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| Exact Mass | 589.35 |
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| IUPAC Name | ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate |
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| SMILES | CCOC(=O)c1ccccc1NC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1 |
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| InChI | InChI=1S/C31H43N9O3/c1-2-43-29(41)24-9-5-6-10-25(24)36-31(42)39-17-15-22(16-18-39)34-27-26-28(40(19-33-26)23-7-3-4-8-23)38-30(37-27)35-21-13-11-20(32)12-14-21/h5-6,9-10,19-23H,2-4,7-8,11-18,32H2,1H3,(H,36,42)(H2,34,35,37,38) |
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| InChIKey | VPNGAMRFMQUQHM-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 152.32 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.75 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate (CID 69020283) is ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.
What is the InChIKey of ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is VPNGAMRFMQUQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N9O3/c1-2-43-29(41)24-9-5-6-10-25(24)36-31(42)39-17-15-22(16-18-39)34-27-26-28(40(19-33-26)23-7-3-4-8-23)38-30(37-27)35-21-13-11-20(32)12-14-21/h5-6,9-10,19-23H,2-4,7-8,11-18,32H2,1H3,(H,36,42)(H2,34,35,37,38).
What are the key properties of ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate?
ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 589.75 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 69020283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).