About N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877113) has the molecular formula C24H21ClFN9O
and a molecular weight of 505.95 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine |
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| PubChem CID | 58877113 |
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| Molecular Formula | C24H21ClFN9O |
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| Molecular Weight | 505.95 g/mol |
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| Exact Mass | 505.15 |
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| IUPAC Name | N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine |
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| SMILES | Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ncccn4)cc3Cl)cn2)nc1N1CCOCC1 |
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| InChI | InChI=1S/C24H21ClFN9O/c25-19-12-16(22-27-6-1-7-28-22)2-5-21(19)32-18-4-3-17(29-13-18)14-31-34-24-30-15-20(26)23(33-24)35-8-10-36-11-9-35/h1-7,12-15,32H,8-11H2,(H,30,33,34)/b31-14+ |
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| InChIKey | BCCICWIGZWCULT-XAZZYMPDSA-N |
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| XLogP | 4.15 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.95 |
| LogP ≤ 5 | 4.15 |
| 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 N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58877113) is N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ncccn4)cc3Cl)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is BCCICWIGZWCULT-XAZZYMPDSA-N. The full InChI is InChI=1S/C24H21ClFN9O/c25-19-12-16(22-27-6-1-7-28-22)2-5-21(19)32-18-4-3-17(29-13-18)14-31-34-24-30-15-20(26)23(33-24)35-8-10-36-11-9-35/h1-7,12-15,32H,8-11H2,(H,30,33,34)/b31-14+.
What are the key properties of N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 505.95 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).