About 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 121472041) has the molecular formula C24H20F2N6O2
and a molecular weight of 462.46 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 121472041 |
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| Molecular Formula | C24H20F2N6O2 |
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| Molecular Weight | 462.46 g/mol |
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| Exact Mass | 462.16 |
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| IUPAC Name | 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4)cc3F)c3c(N)ncnc32)C1 |
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| InChI | InChI=1S/C24H20F2N6O2/c1-2-20(33)31-9-8-15(12-31)32-24-21(23(27)28-13-29-24)22(30-32)18-7-6-17(11-19(18)26)34-16-5-3-4-14(25)10-16/h2-7,10-11,13,15H,1,8-9,12H2,(H2,27,28,29)/t15-/m1/s1 |
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| InChIKey | QLRDEQPODCORHJ-OAHLLOKOSA-N |
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| XLogP | 4.11 |
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| TPSA | 99.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 462.46 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 121472041) is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QLRDEQPODCORHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20F2N6O2/c1-2-20(33)31-9-8-15(12-31)32-24-21(23(27)28-13-29-24)22(30-32)18-7-6-17(11-19(18)26)34-16-5-3-4-14(25)10-16/h2-7,10-11,13,15H,1,8-9,12H2,(H2,27,28,29)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 462.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121472041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).