About 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine
2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine (PubChem CID 88878279) has the molecular formula C40H23Cl3F2N6
and a molecular weight of 732.02 g/mol. Its IUPAC name is 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine.
Molecular Properties
| Compound Name | 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine |
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| PubChem CID | 88878279 |
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| Molecular Formula | C40H23Cl3F2N6 |
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| Molecular Weight | 732.02 g/mol |
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| Exact Mass | 730.10 |
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| IUPAC Name | 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine |
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| SMILES | Fc1ccc(Cl)cc1-c1cc(Nc2ccnc(N(c3ccnc(Cl)c3)c3cc(-c4cc(Cl)ccc4F)nc4ccccc34)c2)c2ccccc2n1 |
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| InChI | InChI=1S/C40H23Cl3F2N6/c41-23-9-11-31(44)29(17-23)36-21-35(27-5-1-3-7-33(27)49-36)48-25-13-15-47-40(19-25)51(26-14-16-46-39(43)20-26)38-22-37(30-18-24(42)10-12-32(30)45)50-34-8-4-2-6-28(34)38/h1-22H,(H,47,48,49) |
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| InChIKey | CSJZEHJEBQOYHJ-UHFFFAOYSA-N |
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| XLogP | 12.36 |
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| TPSA | 66.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 732.02 |
| LogP ≤ 5 | 12.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine (CID 88878279) is 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine is Fc1ccc(Cl)cc1-c1cc(Nc2ccnc(N(c3ccnc(Cl)c3)c3cc(-c4cc(Cl)ccc4F)nc4ccccc34)c2)c2ccccc2n1.
What is the InChIKey of 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine?
The InChIKey is CSJZEHJEBQOYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23Cl3F2N6/c41-23-9-11-31(44)29(17-23)36-21-35(27-5-1-3-7-33(27)49-36)48-25-13-15-47-40(19-25)51(26-14-16-46-39(43)20-26)38-22-37(30-18-24(42)10-12-32(30)45)50-34-8-4-2-6-28(34)38/h1-22H,(H,47,48,49).
What are the key properties of 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine?
2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine has a molecular weight of 732.02 g/mol, XLogP of 12.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-2-N-(2-chloro-4-pyridinyl)pyridine-2,4-diamine is sourced from PubChem (CID 88878279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).