About 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162646841) has the molecular formula C24H22BrClFN5O2
and a molecular weight of 546.83 g/mol. Its IUPAC name is 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 162646841 |
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| Molecular Formula | C24H22BrClFN5O2 |
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| Molecular Weight | 546.83 g/mol |
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| Exact Mass | 545.06 |
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| IUPAC Name | 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(Br)cc2Cl)CC1 |
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| InChI | InChI=1S/C24H22BrClFN5O2/c25-17-2-1-16(21(26)11-17)13-30-9-7-24(34,8-10-30)14-31-15-28-22-20(23(31)33)12-29-32(22)19-5-3-18(27)4-6-19/h1-6,11-12,15,34H,7-10,13-14H2 |
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| InChIKey | LZSKEJUCSVTRRU-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 76.18 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
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.83 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 162646841) is 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LZSKEJUCSVTRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClFN5O2/c25-17-2-1-16(21(26)11-17)13-30-9-7-24(34,8-10-30)14-31-15-28-22-20(23(31)33)12-29-32(22)19-5-3-18(27)4-6-19/h1-6,11-12,15,34H,7-10,13-14H2.
What are the key properties of 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 546.83 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162646841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).