About 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one (PubChem CID 90236379) has the molecular formula C27H18ClF2N7O
and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one.
Molecular Properties
| Compound Name | 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one |
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| PubChem CID | 90236379 |
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| Molecular Formula | C27H18ClF2N7O |
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| Molecular Weight | 529.94 g/mol |
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| Exact Mass | 529.12 |
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| IUPAC Name | 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one |
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| SMILES | Nc1ncnc(NCCc2nc3ccc(F)cc3c(=O)n2-c2cccc(Cl)c2)c1C#Cc1ccc(F)cn1 |
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| InChI | InChI=1S/C27H18ClF2N7O/c28-16-2-1-3-20(12-16)37-24(36-23-9-5-17(29)13-22(23)27(37)38)10-11-32-26-21(25(31)34-15-35-26)8-7-19-6-4-18(30)14-33-19/h1-6,9,12-15H,10-11H2,(H3,31,32,34,35) |
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| InChIKey | REMNTHQEXNJXGU-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 111.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.94 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?
The IUPAC name of 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one (CID 90236379) is 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?
The canonical SMILES for 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one is Nc1ncnc(NCCc2nc3ccc(F)cc3c(=O)n2-c2cccc(Cl)c2)c1C#Cc1ccc(F)cn1.
What is the InChIKey of 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?
The InChIKey is REMNTHQEXNJXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2N7O/c28-16-2-1-3-20(12-16)37-24(36-23-9-5-17(29)13-22(23)27(37)38)10-11-32-26-21(25(31)34-15-35-26)8-7-19-6-4-18(30)14-33-19/h1-6,9,12-15H,10-11H2,(H3,31,32,34,35).
What are the key properties of 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?
2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one has a molecular weight of 529.94 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one is sourced from PubChem (CID 90236379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).