About 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine (PubChem CID 142588366) has the molecular formula C34H54N10
and a molecular weight of 602.88 g/mol. Its IUPAC name is 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine.
Molecular Properties
| Compound Name | 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine |
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| PubChem CID | 142588366 |
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| Molecular Formula | C34H54N10 |
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| Molecular Weight | 602.88 g/mol |
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| Exact Mass | 602.45 |
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| IUPAC Name | 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine |
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| SMILES | CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1 |
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| InChI | InChI=1S/C34H54N10/c1-4-39-18-20-40(21-19-39)16-9-17-44-27-36-31-32(43-24-22-42(23-25-43)29-10-7-8-11-29)37-34(38-33(31)44)35-26-28-12-14-30(15-13-28)41(5-2)6-3/h12-15,27,29H,4-11,16-26H2,1-3H3,(H,35,37,38) |
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| InChIKey | BLKPMTFHRSVBSZ-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 71.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 602.88 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The IUPAC name of 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine (CID 142588366) is 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine.
What is the SMILES notation for 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The canonical SMILES for 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine is CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1.
What is the InChIKey of 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The InChIKey is BLKPMTFHRSVBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N10/c1-4-39-18-20-40(21-19-39)16-9-17-44-27-36-31-32(43-24-22-42(23-25-43)29-10-7-8-11-29)37-34(38-33(31)44)35-26-28-12-14-30(15-13-28)41(5-2)6-3/h12-15,27,29H,4-11,16-26H2,1-3H3,(H,35,37,38).
What are the key properties of 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine has a molecular weight of 602.88 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine is sourced from PubChem (CID 142588366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).