About [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol
[5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol (PubChem CID 21066397) has the molecular formula C24H25BrClN5O2
and a molecular weight of 530.85 g/mol. Its IUPAC name is [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol.
Molecular Properties
| Compound Name | [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol |
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| PubChem CID | 21066397 |
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| Molecular Formula | C24H25BrClN5O2 |
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| Molecular Weight | 530.85 g/mol |
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| Exact Mass | 529.09 |
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| IUPAC Name | [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol |
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| SMILES | OCc1ccc(CN2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)o1 |
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| InChI | InChI=1S/C24H25BrClN5O2/c25-20-12-28-31-23(10-22(29-24(20)31)19-5-1-2-6-21(19)26)27-11-16-4-3-9-30(13-16)14-17-7-8-18(15-32)33-17/h1-2,5-8,10,12,16,27,32H,3-4,9,11,13-15H2 |
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| InChIKey | CYTUTNWRWNVBEZ-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 78.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.85 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol?
The IUPAC name of [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol (CID 21066397) is [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol?
The canonical SMILES for [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol is OCc1ccc(CN2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)o1.
What is the InChIKey of [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol?
The InChIKey is CYTUTNWRWNVBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClN5O2/c25-20-12-28-31-23(10-22(29-24(20)31)19-5-1-2-6-21(19)26)27-11-16-4-3-9-30(13-16)14-17-7-8-18(15-32)33-17/h1-2,5-8,10,12,16,27,32H,3-4,9,11,13-15H2.
What are the key properties of [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol?
[5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol has a molecular weight of 530.85 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol is sourced from PubChem (CID 21066397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).