About N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 121471956) has the molecular formula C26H24F2N6O2
and a molecular weight of 490.51 g/mol. Its IUPAC name is N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide |
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| PubChem CID | 121471956 |
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| Molecular Formula | C26H24F2N6O2 |
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| Molecular Weight | 490.51 g/mol |
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| Exact Mass | 490.19 |
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| IUPAC Name | N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide |
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| SMILES | C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4cccc(F)c4)cc3F)c3c(N)ncnc32)CC1 |
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| InChI | InChI=1S/C26H24F2N6O2/c1-2-22(35)32-16-6-8-17(9-7-16)34-26-23(25(29)30-14-31-26)24(33-34)20-11-10-19(13-21(20)28)36-18-5-3-4-15(27)12-18/h2-5,10-14,16-17H,1,6-9H2,(H,32,35)(H2,29,30,31) |
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| InChIKey | QZLYHCPMEZGRQK-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 107.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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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 | 490.51 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (CID 121471956) is N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4cccc(F)c4)cc3F)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is QZLYHCPMEZGRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c1-2-22(35)32-16-6-8-17(9-7-16)34-26-23(25(29)30-14-31-26)24(33-34)20-11-10-19(13-21(20)28)36-18-5-3-4-15(27)12-18/h2-5,10-14,16-17H,1,6-9H2,(H,32,35)(H2,29,30,31).
What are the key properties of N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 490.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 121471956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).