About N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876758) has the molecular formula C25H22ClFN8O
and a molecular weight of 504.96 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine |
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| PubChem CID | 58876758 |
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| Molecular Formula | C25H22ClFN8O |
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| Molecular Weight | 504.96 g/mol |
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| Exact Mass | 504.16 |
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| IUPAC Name | N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine |
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| SMILES | Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cccnc4)cc3Cl)cn2)nc1N1CCOCC1 |
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| InChI | InChI=1S/C25H22ClFN8O/c26-21-12-17(18-2-1-7-28-13-18)3-6-23(21)32-20-5-4-19(29-14-20)15-31-34-25-30-16-22(27)24(33-25)35-8-10-36-11-9-35/h1-7,12-16,32H,8-11H2,(H,30,33,34)/b31-15+ |
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| InChIKey | DLPYWGAIWHOBLD-IBBHUPRXSA-N |
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| XLogP | 4.75 |
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| TPSA | 100.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.96 |
| LogP ≤ 5 | 4.75 |
| 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-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876758) is N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cccnc4)cc3Cl)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is DLPYWGAIWHOBLD-IBBHUPRXSA-N. The full InChI is InChI=1S/C25H22ClFN8O/c26-21-12-17(18-2-1-7-28-13-18)3-6-23(21)32-20-5-4-19(29-14-20)15-31-34-25-30-16-22(27)24(33-25)35-8-10-36-11-9-35/h1-7,12-16,32H,8-11H2,(H,30,33,34)/b31-15+.
What are the key properties of N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 504.96 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).