About 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one (PubChem CID 90232765) has the molecular formula C26H17F3N8O
and a molecular weight of 514.47 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one.
Molecular Properties
| Compound Name | 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one |
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| PubChem CID | 90232765 |
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| Molecular Formula | C26H17F3N8O |
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| Molecular Weight | 514.47 g/mol |
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| Exact Mass | 514.15 |
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| IUPAC Name | 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one |
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| SMILES | CC(Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1 |
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| InChI | InChI=1S/C26H17F3N8O/c1-14(35-24-20(23(30)33-13-34-24)6-5-17-12-31-7-8-32-17)25-36-22-19(3-2-4-21(22)29)26(38)37(25)18-10-15(27)9-16(28)11-18/h2-4,7-14H,1H3,(H3,30,33,34,35) |
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| InChIKey | NKUZJBSPPZOANM-UHFFFAOYSA-N |
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| XLogP | 3.54 |
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| TPSA | 124.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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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 | 514.47 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one (CID 90232765) is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one is CC(Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one?
The InChIKey is NKUZJBSPPZOANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N8O/c1-14(35-24-20(23(30)33-13-34-24)6-5-17-12-31-7-8-32-17)25-36-22-19(3-2-4-21(22)29)26(38)37(25)18-10-15(27)9-16(28)11-18/h2-4,7-14H,1H3,(H3,30,33,34,35).
What are the key properties of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one?
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one has a molecular weight of 514.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one is sourced from PubChem (CID 90232765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).