About 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one
2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one (PubChem CID 162680322) has the molecular formula C24H27ClN8O3
and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one.
Molecular Properties
| Compound Name | 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one |
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| PubChem CID | 162680322 |
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| Molecular Formula | C24H27ClN8O3 |
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| Molecular Weight | 510.99 g/mol |
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| Exact Mass | 510.19 |
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| IUPAC Name | 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one |
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| SMILES | Cc1cc2nccc(NCCNC3CCC(n4c(=O)n(C)c5cnc(Cl)nc54)CC3)c2cc1[N+](=O)[O-] |
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| InChI | InChI=1S/C24H27ClN8O3/c1-14-11-19-17(12-20(14)33(35)36)18(7-8-27-19)28-10-9-26-15-3-5-16(6-4-15)32-22-21(31(2)24(32)34)13-29-23(25)30-22/h7-8,11-13,15-16,26H,3-6,9-10H2,1-2H3,(H,27,28) |
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| InChIKey | AKYXXKOMDDDTNB-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 132.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.99 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one (CID 162680322) is 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one is Cc1cc2nccc(NCCNC3CCC(n4c(=O)n(C)c5cnc(Cl)nc54)CC3)c2cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one?
The InChIKey is AKYXXKOMDDDTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O3/c1-14-11-19-17(12-20(14)33(35)36)18(7-8-27-19)28-10-9-26-15-3-5-16(6-4-15)32-22-21(31(2)24(32)34)13-29-23(25)30-22/h7-8,11-13,15-16,26H,3-6,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one?
2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one has a molecular weight of 510.99 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-[4-[2-[(7-methyl-6-nitroquinolin-4-yl)amino]ethylamino]cyclohexyl]purin-8-one is sourced from PubChem (CID 162680322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).