About 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol
1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol (PubChem CID 165380682) has the molecular formula C21H17ClFN5O
and a molecular weight of 409.85 g/mol. Its IUPAC name is 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol.
Molecular Properties
| Compound Name | 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol |
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| PubChem CID | 165380682 |
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| Molecular Formula | C21H17ClFN5O |
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| Molecular Weight | 409.85 g/mol |
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| Exact Mass | 409.11 |
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| IUPAC Name | 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol |
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| SMILES | [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(C#CC3(O)CC3)c2)c2cc(F)c(Cl)cc21 |
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| InChI | InChI=1S/C21H17ClFN5O/c1-27(14-4-2-3-13(9-14)5-6-21(29)7-8-21)19-15-10-17(23)16(22)11-18(15)28(12-24)20(25)26-19/h2-4,9-12,24-25,29H,7-8H2,1H3/b24-12+,25-20+ |
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| InChIKey | XLPDCXAUOIDOSX-NKWSUHGFSA-N |
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| XLogP | 3.41 |
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| TPSA | 88.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 29 |
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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 | 409.85 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol?
The IUPAC name of 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol (CID 165380682) is 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol?
The canonical SMILES for 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(C#CC3(O)CC3)c2)c2cc(F)c(Cl)cc21.
What is the InChIKey of 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol?
The InChIKey is XLPDCXAUOIDOSX-NKWSUHGFSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-27(14-4-2-3-13(9-14)5-6-21(29)7-8-21)19-15-10-17(23)16(22)11-18(15)28(12-24)20(25)26-19/h2-4,9-12,24-25,29H,7-8H2,1H3/b24-12+,25-20+.
What are the key properties of 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol?
1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol has a molecular weight of 409.85 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 165380682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).