About N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide
N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide (PubChem CID 135370304) has the molecular formula C29H35N9O3
and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide.
Molecular Properties
| Compound Name | N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide |
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| PubChem CID | 135370304 |
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| Molecular Formula | C29H35N9O3 |
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| Molecular Weight | 557.66 g/mol |
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| Exact Mass | 557.29 |
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| IUPAC Name | N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide |
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| SMILES | CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(NC3CCC(N(C)C)CC3)nc21 |
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| InChI | InChI=1S/C29H35N9O3/c1-18(2)37-17-30-25-26(34-29(35-27(25)37)33-20-10-14-23(15-11-20)36(3)4)31-21-6-5-7-22(16-21)32-28(39)19-8-12-24(13-9-19)38(40)41/h5-9,12-13,16-18,20,23H,10-11,14-15H2,1-4H3,(H,32,39)(H2,31,33,34,35) |
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| InChIKey | OBZJBXZGZKQBTP-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 143.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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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 | 557.66 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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 N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide (CID 135370304) is N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide is CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(NC3CCC(N(C)C)CC3)nc21.
What is the InChIKey of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide?
The InChIKey is OBZJBXZGZKQBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-18(2)37-17-30-25-26(34-29(35-27(25)37)33-20-10-14-23(15-11-20)36(3)4)31-21-6-5-7-22(16-21)32-28(39)19-8-12-24(13-9-19)38(40)41/h5-9,12-13,16-18,20,23H,10-11,14-15H2,1-4H3,(H,32,39)(H2,31,33,34,35).
What are the key properties of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide?
N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide has a molecular weight of 557.66 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 135370304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).