About 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 118599350) has the molecular formula C29H22F2N6O3
and a molecular weight of 540.53 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
Molecular Properties
| Compound Name | 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one |
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| PubChem CID | 118599350 |
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| Molecular Formula | C29H22F2N6O3 |
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| Molecular Weight | 540.53 g/mol |
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| Exact Mass | 540.17 |
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| IUPAC Name | 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one |
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| SMILES | COc1ccc(-c2nn(C(C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1N |
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| InChI | InChI=1S/C29H22F2N6O3/c1-14(27-22(15-5-3-6-17(30)11-15)26(38)23-18(31)7-4-8-21(23)40-27)37-29-24(28(33)34-13-35-29)25(36-37)16-9-10-20(39-2)19(32)12-16/h3-14H,32H2,1-2H3,(H2,33,34,35) |
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| InChIKey | LTCAFBBLMHVYAV-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 135.08 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.53 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 118599350) is 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is COc1ccc(-c2nn(C(C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1N.
What is the InChIKey of 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is LTCAFBBLMHVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O3/c1-14(27-22(15-5-3-6-17(30)11-15)26(38)23-18(31)7-4-8-21(23)40-27)37-29-24(28(33)34-13-35-29)25(36-37)16-9-10-20(39-2)19(32)12-16/h3-14H,32H2,1-2H3,(H2,33,34,35).
What are the key properties of 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 540.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(3-amino-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 118599350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).