About 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one
2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one (PubChem CID 90236957) has the molecular formula C29H21F3N6O2
and a molecular weight of 542.52 g/mol. Its IUPAC name is 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one.
Molecular Properties
| Compound Name | 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one |
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| PubChem CID | 90236957 |
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| Molecular Formula | C29H21F3N6O2 |
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| Molecular Weight | 542.52 g/mol |
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| Exact Mass | 542.17 |
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| IUPAC Name | 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one |
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| SMILES | COc1cc(F)cc(C#Cc2c(N)ncnc2NCCc2nc3c(F)ccc(F)c3c(=O)n2-c2ccccc2)c1 |
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| InChI | InChI=1S/C29H21F3N6O2/c1-40-20-14-17(13-18(30)15-20)7-8-21-27(33)35-16-36-28(21)34-12-11-24-37-26-23(32)10-9-22(31)25(26)29(39)38(24)19-5-3-2-4-6-19/h2-6,9-10,13-16H,11-12H2,1H3,(H3,33,34,35,36) |
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| InChIKey | FXCXFRIZCUNATP-UHFFFAOYSA-N |
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| XLogP | 4.24 |
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| TPSA | 107.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.52 |
| LogP ≤ 5 | 4.24 |
| 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-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one (CID 90236957) is 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one is COc1cc(F)cc(C#Cc2c(N)ncnc2NCCc2nc3c(F)ccc(F)c3c(=O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one?
The InChIKey is FXCXFRIZCUNATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2/c1-40-20-14-17(13-18(30)15-20)7-8-21-27(33)35-16-36-28(21)34-12-11-24-37-26-23(32)10-9-22(31)25(26)29(39)38(24)19-5-3-2-4-6-19/h2-6,9-10,13-16H,11-12H2,1H3,(H3,33,34,35,36).
What are the key properties of 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one?
2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one has a molecular weight of 542.52 g/mol, XLogP of 4.24, 6 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-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90236957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).