About 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one (PubChem CID 52913192) has the molecular formula C29H20FN7O2
and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one |
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| PubChem CID | 52913192 |
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| Molecular Formula | C29H20FN7O2 |
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| Molecular Weight | 517.52 g/mol |
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| Exact Mass | 517.17 |
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| IUPAC Name | 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one |
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| SMILES | C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3ccccc3F)c(=O)c12 |
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| InChI | InChI=1S/C29H20FN7O2/c1-2-17-8-6-12-22-24(17)29(39)36(14-19-7-3-4-11-21(19)30)23(34-22)15-37-28-25(27(31)32-16-33-28)26(35-37)18-9-5-10-20(38)13-18/h1,3-13,16,38H,14-15H2,(H2,31,32,33) |
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| InChIKey | KXTXIKMQFXXVEO-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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| TPSA | 124.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.52 |
| 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-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one (CID 52913192) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one is C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3ccccc3F)c(=O)c12.
What is the InChIKey of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one?
The InChIKey is KXTXIKMQFXXVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7O2/c1-2-17-8-6-12-22-24(17)29(39)36(14-19-7-3-4-11-21(19)30)23(34-22)15-37-28-25(27(31)32-16-33-28)26(35-37)18-9-5-10-20(38)13-18/h1,3-13,16,38H,14-15H2,(H2,31,32,33).
What are the key properties of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one?
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one has a molecular weight of 517.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 52913192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).