About N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 70695401) has the molecular formula C26H23FN6OS
and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine |
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| PubChem CID | 70695401 |
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| Molecular Formula | C26H23FN6OS |
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| Molecular Weight | 486.58 g/mol |
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| Exact Mass | 486.16 |
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| IUPAC Name | N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine |
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| SMILES | Fc1cccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)c1 |
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| InChI | InChI=1S/C26H23FN6OS/c27-20-5-3-4-18(14-20)16-33-17-19(21-6-1-2-7-23(21)33)15-28-31-26-29-22-8-13-35-24(22)25(30-26)32-9-11-34-12-10-32/h1-8,13-15,17H,9-12,16H2,(H,29,30,31)/b28-15+ |
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| InChIKey | GZATWFXSLUADDR-RWPZCVJISA-N |
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| XLogP | 5.12 |
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| TPSA | 67.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.58 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (CID 70695401) is N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is Fc1cccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)c1.
What is the InChIKey of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is GZATWFXSLUADDR-RWPZCVJISA-N. The full InChI is InChI=1S/C26H23FN6OS/c27-20-5-3-4-18(14-20)16-33-17-19(21-6-1-2-7-23(21)33)15-28-31-26-29-22-8-13-35-24(22)25(30-26)32-9-11-34-12-10-32/h1-8,13-15,17H,9-12,16H2,(H,29,30,31)/b28-15+.
What are the key properties of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 486.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70695401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).