About 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 72706820) has the molecular formula C31H25F2N5O3
and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.
Molecular Properties
| Compound Name | 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one |
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| PubChem CID | 72706820 |
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| Molecular Formula | C31H25F2N5O3 |
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| Molecular Weight | 553.57 g/mol |
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| Exact Mass | 553.19 |
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| IUPAC Name | 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one |
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| SMILES | CC(C)Oc1ccc(-c2nn([C@H](C)c3oc4ccccc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F |
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| InChI | InChI=1S/C31H25F2N5O3/c1-16(2)40-24-12-11-19(14-22(24)33)27-26-30(34)35-15-36-31(26)38(37-27)17(3)29-25(18-7-6-8-20(32)13-18)28(39)21-9-4-5-10-23(21)41-29/h4-17H,1-3H3,(H2,34,35,36)/t17-/m1/s1 |
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| InChIKey | FHEVWNCATJTNQI-QGZVFWFLSA-N |
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| XLogP | 6.52 |
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| TPSA | 109.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.57 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 72706820) is 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is CC(C)Oc1ccc(-c2nn([C@H](C)c3oc4ccccc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is FHEVWNCATJTNQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H25F2N5O3/c1-16(2)40-24-12-11-19(14-22(24)33)27-26-30(34)35-15-36-31(26)38(37-27)17(3)29-25(18-7-6-8-20(32)13-18)28(39)21-9-4-5-10-23(21)41-29/h4-17H,1-3H3,(H2,34,35,36)/t17-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 553.57 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 72706820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).