About N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876885) has the molecular formula C27H25ClFN7O2
and a molecular weight of 534.00 g/mol. Its IUPAC name is N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine |
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| PubChem CID | 58876885 |
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| Molecular Formula | C27H25ClFN7O2 |
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| Molecular Weight | 534.00 g/mol |
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| Exact Mass | 533.17 |
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| IUPAC Name | N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine |
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| SMILES | Cc1cc(Cl)cc(Oc2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1 |
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| InChI | InChI=1S/C27H25ClFN7O2/c1-18-11-19(28)13-24(12-18)38-23-4-2-3-20(14-23)33-22-6-5-21(30-15-22)16-32-35-27-31-17-25(29)26(34-27)36-7-9-37-10-8-36/h2-6,11-17,33H,7-10H2,1H3,(H,31,34,35)/b32-16+ |
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| InChIKey | WXEPNOLQXRMAEA-KPGMTVGESA-N |
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| XLogP | 5.79 |
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| TPSA | 96.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.00 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876885) is N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Cl)cc(Oc2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.
What is the InChIKey of N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is WXEPNOLQXRMAEA-KPGMTVGESA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-18-11-19(28)13-24(12-18)38-23-4-2-3-20(14-23)33-22-6-5-21(30-15-22)16-32-35-27-31-17-25(29)26(34-27)36-7-9-37-10-8-36/h2-6,11-17,33H,7-10H2,1H3,(H,31,34,35)/b32-16+.
What are the key properties of N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 534.00 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-(3-chloro-5-methylphenoxy)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).