About 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 66696876) has the molecular formula C23H27BrClFN6O
and a molecular weight of 537.87 g/mol. Its IUPAC name is 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
Molecular Properties
| Compound Name | 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine |
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| PubChem CID | 66696876 |
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| Molecular Formula | C23H27BrClFN6O |
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| Molecular Weight | 537.87 g/mol |
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| Exact Mass | 536.11 |
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| IUPAC Name | 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine |
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| SMILES | Fc1cc(C(OCCN2CCCC2)C2CCN(c3ncnc4n[nH]c(Br)c34)CC2)ccc1Cl |
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| InChI | InChI=1S/C23H27BrClFN6O/c24-21-19-22(30-29-21)27-14-28-23(19)32-9-5-15(6-10-32)20(16-3-4-17(25)18(26)13-16)33-12-11-31-7-1-2-8-31/h3-4,13-15,20H,1-2,5-12H2,(H,27,28,29,30) |
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| InChIKey | JHOISCNSZOEUAW-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 70.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.87 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 66696876) is 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Fc1cc(C(OCCN2CCCC2)C2CCN(c3ncnc4n[nH]c(Br)c34)CC2)ccc1Cl.
What is the InChIKey of 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is JHOISCNSZOEUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClFN6O/c24-21-19-22(30-29-21)27-14-28-23(19)32-9-5-15(6-10-32)20(16-3-4-17(25)18(26)13-16)33-12-11-31-7-1-2-8-31/h3-4,13-15,20H,1-2,5-12H2,(H,27,28,29,30).
What are the key properties of 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 537.87 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-[(4-chloro-3-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 66696876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).