About 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166629338) has the molecular formula C24H27F4N7O
and a molecular weight of 505.52 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 166629338 |
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| Molecular Formula | C24H27F4N7O |
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| Molecular Weight | 505.52 g/mol |
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| Exact Mass | 505.22 |
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| IUPAC Name | 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(F)cc(C(F)(F)F)c3)c3c(N)ncnc32)CC1 |
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| InChI | InChI=1S/C24H27F4N7O/c1-2-19(36)34-10-8-33(9-11-34)6-4-3-5-7-35-23-20(22(29)30-15-31-23)21(32-35)16-12-17(24(26,27)28)14-18(25)13-16/h2,12-15H,1,3-11H2,(H2,29,30,31) |
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| InChIKey | SCUJGFBGOVGZGU-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 93.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.52 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 166629338) is 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(F)cc(C(F)(F)F)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SCUJGFBGOVGZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N7O/c1-2-19(36)34-10-8-33(9-11-34)6-4-3-5-7-35-23-20(22(29)30-15-31-23)21(32-35)16-12-17(24(26,27)28)14-18(25)13-16/h2,12-15H,1,3-11H2,(H2,29,30,31).
What are the key properties of 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 505.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166629338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).