About 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58877307) has the molecular formula C23H21FN8OS
and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
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| PubChem CID | 58877307 |
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| Molecular Formula | C23H21FN8OS |
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| Molecular Weight | 476.54 g/mol |
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| Exact Mass | 476.15 |
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| IUPAC Name | 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
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| SMILES | Fc1cnc(N/N=C/c2ccc(Nc3cccc(-c4nccs4)c3)cn2)nc1N1CCOCC1 |
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| InChI | InChI=1S/C23H21FN8OS/c24-20-15-27-23(30-21(20)32-7-9-33-10-8-32)31-28-14-18-4-5-19(13-26-18)29-17-3-1-2-16(12-17)22-25-6-11-34-22/h1-6,11-15,29H,7-10H2,(H,27,30,31)/b28-14+ |
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| InChIKey | OAKYPYIAJJOUGT-CCVNUDIWSA-N |
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| XLogP | 4.16 |
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| TPSA | 100.45 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 | 34 |
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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 | 476.54 |
| LogP ≤ 5 | 4.16 |
| 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-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58877307) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cccc(-c4nccs4)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is OAKYPYIAJJOUGT-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H21FN8OS/c24-20-15-27-23(30-21(20)32-7-9-33-10-8-32)31-28-14-18-4-5-19(13-26-18)29-17-3-1-2-16(12-17)22-25-6-11-34-22/h1-6,11-15,29H,7-10H2,(H,27,30,31)/b28-14+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 476.54 g/mol, XLogP of 4.16, 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-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58877307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).