About 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58876763) has the molecular formula C24H22FN9O
and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
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| PubChem CID | 58876763 |
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| Molecular Formula | C24H22FN9O |
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| Molecular Weight | 471.50 g/mol |
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| Exact Mass | 471.19 |
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| IUPAC Name | 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
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| SMILES | Fc1cnc(N/N=C/c2ccc(Nc3cccc(-c4ccnnc4)c3)cn2)nc1N1CCOCC1 |
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| InChI | InChI=1S/C24H22FN9O/c25-22-16-27-24(32-23(22)34-8-10-35-11-9-34)33-30-15-20-4-5-21(14-26-20)31-19-3-1-2-17(12-19)18-6-7-28-29-13-18/h1-7,12-16,31H,8-11H2,(H,27,32,33)/b30-15+ |
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| InChIKey | FTWRBGXGSMCQKN-FJEPWZHXSA-N |
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| XLogP | 3.49 |
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| TPSA | 113.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 471.50 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58876763) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cccc(-c4ccnnc4)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is FTWRBGXGSMCQKN-FJEPWZHXSA-N. The full InChI is InChI=1S/C24H22FN9O/c25-22-16-27-24(32-23(22)34-8-10-35-11-9-34)33-30-15-20-4-5-21(14-26-20)31-19-3-1-2-17(12-19)18-6-7-28-29-13-18/h1-7,12-16,31H,8-11H2,(H,27,32,33)/b30-15+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 471.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58876763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).