About N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine
N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine (PubChem CID 10098599) has the molecular formula C27H32ClN9O
and a molecular weight of 534.07 g/mol. Its IUPAC name is N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine.
Molecular Properties
| Compound Name | N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine |
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| PubChem CID | 10098599 |
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| Molecular Formula | C27H32ClN9O |
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| Molecular Weight | 534.07 g/mol |
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| Exact Mass | 533.24 |
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| IUPAC Name | N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine |
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| SMILES | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1 |
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| InChI | InChI=1S/C27H32ClN9O/c1-38-19-5-7-22-21(15-19)24(20-6-4-18(28)14-23(20)36-22)32-11-3-10-30-8-2-9-31-12-13-37-17-35-25-26(29)33-16-34-27(25)37/h4-7,14-17,30-31H,2-3,8-13H2,1H3,(H,32,36)(H2,29,33,34) |
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| InChIKey | VTURXBIULPGNBT-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 127.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.07 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine?
The IUPAC name of N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine (CID 10098599) is N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1.
What is the InChIKey of N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine?
The InChIKey is VTURXBIULPGNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN9O/c1-38-19-5-7-22-21(15-19)24(20-6-4-18(28)14-23(20)36-22)32-11-3-10-30-8-2-9-31-12-13-37-17-35-25-26(29)33-16-34-27(25)37/h4-7,14-17,30-31H,2-3,8-13H2,1H3,(H,32,36)(H2,29,33,34).
What are the key properties of N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine?
N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine has a molecular weight of 534.07 g/mol, XLogP of 3.84, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine is sourced from PubChem (CID 10098599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).