About 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol
2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol (PubChem CID 87808166) has the molecular formula C24H22Cl2N6O2
and a molecular weight of 497.39 g/mol. Its IUPAC name is 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol.
Molecular Properties
| Compound Name | 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol |
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| PubChem CID | 87808166 |
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| Molecular Formula | C24H22Cl2N6O2 |
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| Molecular Weight | 497.39 g/mol |
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| Exact Mass | 496.12 |
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| IUPAC Name | 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol |
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| SMILES | NN(c1ccc(CNc2ccc(Cl)nc2)cc1O)c1ccc(CNc2cccnc2Cl)cc1O |
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| InChI | InChI=1S/C24H22Cl2N6O2/c25-23-8-5-17(14-31-23)29-12-15-3-6-19(21(33)10-15)32(27)20-7-4-16(11-22(20)34)13-30-18-2-1-9-28-24(18)26/h1-11,14,29-30,33-34H,12-13,27H2 |
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| InChIKey | HVXZDDGSSBXXIE-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 119.56 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.39 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol (CID 87808166) is 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol is NN(c1ccc(CNc2ccc(Cl)nc2)cc1O)c1ccc(CNc2cccnc2Cl)cc1O.
What is the InChIKey of 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol?
The InChIKey is HVXZDDGSSBXXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c25-23-8-5-17(14-31-23)29-12-15-3-6-19(21(33)10-15)32(27)20-7-4-16(11-22(20)34)13-30-18-2-1-9-28-24(18)26/h1-11,14,29-30,33-34H,12-13,27H2.
What are the key properties of 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol?
2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol has a molecular weight of 497.39 g/mol, XLogP of 5.43, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-amino-4-[[(2-chloro-3-pyridinyl)amino]methyl]-2-hydroxyanilino]-5-[[(6-chloro-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 87808166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).