About 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515062) has the molecular formula C28H29FN8O
and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
Molecular Properties
| Compound Name | 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol |
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| PubChem CID | 58515062 |
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| Molecular Formula | C28H29FN8O |
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| Molecular Weight | 512.59 g/mol |
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| Exact Mass | 512.24 |
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| IUPAC Name | 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol |
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| SMILES | CN1CCN(CCc2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1 |
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| InChI | InChI=1S/C28H29FN8O/c1-35-8-10-36(11-9-35)7-6-24-20(12-18-4-2-3-5-23(18)33-24)16-37-28-25(27(30)31-17-32-28)26(34-37)19-13-21(29)15-22(38)14-19/h2-5,12-15,17,38H,6-11,16H2,1H3,(H2,30,31,32) |
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| InChIKey | JDUDLFKXTNUXQL-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 109.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.59 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515062) is 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CN1CCN(CCc2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is JDUDLFKXTNUXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O/c1-35-8-10-36(11-9-35)7-6-24-20(12-18-4-2-3-5-23(18)33-24)16-37-28-25(27(30)31-17-32-28)26(34-37)19-13-21(29)15-22(38)14-19/h2-5,12-15,17,38H,6-11,16H2,1H3,(H2,30,31,32).
What are the key properties of 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 512.59 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).