About (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate
(4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 69019153) has the molecular formula C26H35N9O4
and a molecular weight of 537.63 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 69019153 |
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| Molecular Formula | C26H35N9O4 |
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| Molecular Weight | 537.63 g/mol |
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| Exact Mass | 537.28 |
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| IUPAC Name | (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate |
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| SMILES | CC(C)n1cnc2c(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)nc(NC3CCC(N)CC3)nc21 |
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| InChI | InChI=1S/C26H35N9O4/c1-16(2)34-15-28-22-23(31-25(32-24(22)34)30-18-5-3-17(27)4-6-18)29-19-11-13-33(14-12-19)26(36)39-21-9-7-20(8-10-21)35(37)38/h7-10,15-19H,3-6,11-14,27H2,1-2H3,(H2,29,30,31,32) |
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| InChIKey | UJSMUYCWIFTDSR-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.63 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'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-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate (CID 69019153) is (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate is CC(C)n1cnc2c(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is UJSMUYCWIFTDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O4/c1-16(2)34-15-28-22-23(31-25(32-24(22)34)30-18-5-3-17(27)4-6-18)29-19-11-13-33(14-12-19)26(36)39-21-9-7-20(8-10-21)35(37)38/h7-10,15-19H,3-6,11-14,27H2,1-2H3,(H2,29,30,31,32).
What are the key properties of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 537.63 g/mol, XLogP of 4.07, 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-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 69019153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).