About N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (PubChem CID 87778721) has the molecular formula C40H32Cl2N16O4
and a molecular weight of 871.71 g/mol. Its IUPAC name is N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.
Molecular Properties
| Compound Name | N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine |
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| PubChem CID | 87778721 |
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| Molecular Formula | C40H32Cl2N16O4 |
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| Molecular Weight | 871.71 g/mol |
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| Exact Mass | 870.22 |
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| IUPAC Name | N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine |
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| SMILES | O=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)nc1 |
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| InChI | InChI=1S/C40H32Cl2N16O4/c41-31-7-3-1-5-27(31)35-29(37-45-13-14-46-37)23-51-39(53-35)55(19-17-43-33-11-9-25(21-49-33)57(59)60)56(20-18-44-34-12-10-26(22-50-34)58(61)62)40-52-24-30(38-47-15-16-48-38)36(54-40)28-6-2-4-8-32(28)42/h1-16,21-24H,17-20H2,(H,43,49)(H,44,50)(H,45,46)(H,47,48) |
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| InChIKey | XSBIYVKHQKHFHS-UHFFFAOYSA-N |
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| XLogP | 7.75 |
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| TPSA | 251.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 871.71 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
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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Analyze N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (CID 87778721) is N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)nc1.
What is the InChIKey of N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The InChIKey is XSBIYVKHQKHFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2N16O4/c41-31-7-3-1-5-27(31)35-29(37-45-13-14-46-37)23-51-39(53-35)55(19-17-43-33-11-9-25(21-49-33)57(59)60)56(20-18-44-34-12-10-26(22-50-34)58(61)62)40-52-24-30(38-47-15-16-48-38)36(54-40)28-6-2-4-8-32(28)42/h1-16,21-24H,17-20H2,(H,43,49)(H,44,50)(H,45,46)(H,47,48).
What are the key properties of N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine has a molecular weight of 871.71 g/mol, XLogP of 7.75, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 87778721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).