About 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one (PubChem CID 90253843) has the molecular formula C27H20F2N8O
and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one |
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| PubChem CID | 90253843 |
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| Molecular Formula | C27H20F2N8O |
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| Molecular Weight | 510.51 g/mol |
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| Exact Mass | 510.17 |
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| IUPAC Name | 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one |
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| SMILES | Cc1cc(F)cc(-n2c(C(C)Nc3ncnc(N)c3C#Cc3cnccn3)nc3c(F)cccc3c2=O)c1 |
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| InChI | InChI=1S/C27H20F2N8O/c1-15-10-17(28)12-19(11-15)37-26(36-23-20(27(37)38)4-3-5-22(23)29)16(2)35-25-21(24(30)33-14-34-25)7-6-18-13-31-8-9-32-18/h3-5,8-14,16H,1-2H3,(H3,30,33,34,35) |
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| InChIKey | SKDRGVHMTZVRCG-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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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 | 510.51 |
| LogP ≤ 5 | 3.71 |
| 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]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one (CID 90253843) is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one is Cc1cc(F)cc(-n2c(C(C)Nc3ncnc(N)c3C#Cc3cnccn3)nc3c(F)cccc3c2=O)c1.
What is the InChIKey of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one?
The InChIKey is SKDRGVHMTZVRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N8O/c1-15-10-17(28)12-19(11-15)37-26(36-23-20(27(37)38)4-3-5-22(23)29)16(2)35-25-21(24(30)33-14-34-25)7-6-18-13-31-8-9-32-18/h3-5,8-14,16H,1-2H3,(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]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one?
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one has a molecular weight of 510.51 g/mol, XLogP of 3.71, 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]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 90253843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).