About 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine (PubChem CID 156800695) has the molecular formula C26H26FN5
and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine.
Molecular Properties
| Compound Name | 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine |
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| PubChem CID | 156800695 |
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| Molecular Formula | C26H26FN5 |
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| Molecular Weight | 427.53 g/mol |
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| Exact Mass | 427.22 |
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| IUPAC Name | 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine |
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| SMILES | [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC4(CC)CC4)cccc32)c2c(F)cccc21 |
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| InChI | InChI=1S/C26H26FN5/c1-3-26(14-15-26)13-12-18-7-4-10-21-19(18)8-6-16-31(21)24-23-20(27)9-5-11-22(23)32(17(2)28)25(29)30-24/h4-5,7,9-11,28-29H,3,6,8,14-16H2,1-2H3/b28-17+,29-25+ |
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| InChIKey | JATLPGIWBUSJHG-FICTWZRTSA-N |
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| XLogP | 5.13 |
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| TPSA | 68.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 427.53 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine?
The IUPAC name of 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine (CID 156800695) is 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine.
What is the SMILES notation for 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine?
The canonical SMILES for 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine is [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC4(CC)CC4)cccc32)c2c(F)cccc21.
What is the InChIKey of 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine?
The InChIKey is JATLPGIWBUSJHG-FICTWZRTSA-N. The full InChI is InChI=1S/C26H26FN5/c1-3-26(14-15-26)13-12-18-7-4-10-21-19(18)8-6-16-31(21)24-23-20(27)9-5-11-22(23)32(17(2)28)25(29)30-24/h4-5,7,9-11,28-29H,3,6,8,14-16H2,1-2H3/b28-17+,29-25+.
What are the key properties of 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine?
1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine has a molecular weight of 427.53 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine is sourced from PubChem (CID 156800695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).