About (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate
(4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 69019385) has the molecular formula C28H35N9O4
and a molecular weight of 561.65 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 69019385 |
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| Molecular Formula | C28H35N9O4 |
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| Molecular Weight | 561.65 g/mol |
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| Exact Mass | 561.28 |
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| IUPAC Name | (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate |
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| SMILES | NC1CCC(Nc2nc(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c3ncn(C4C=CCC4)c3n2)CC1 |
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| InChI | InChI=1S/C28H35N9O4/c29-18-5-7-19(8-6-18)32-27-33-25(24-26(34-27)36(17-30-24)21-3-1-2-4-21)31-20-13-15-35(16-14-20)28(38)41-23-11-9-22(10-12-23)37(39)40/h1,3,9-12,17-21H,2,4-8,13-16,29H2,(H2,31,32,33,34) |
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| InChIKey | PBIWKMJGLDSJKM-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 166.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.65 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', '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 (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate (CID 69019385) is (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate is NC1CCC(Nc2nc(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c3ncn(C4C=CCC4)c3n2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is PBIWKMJGLDSJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O4/c29-18-5-7-19(8-6-18)32-27-33-25(24-26(34-27)36(17-30-24)21-3-1-2-4-21)31-20-13-15-35(16-14-20)28(38)41-23-11-9-22(10-12-23)37(39)40/h1,3,9-12,17-21H,2,4-8,13-16,29H2,(H2,31,32,33,34).
What are the key properties of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 561.65 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 69019385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).