About 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone (PubChem CID 21065374) has the molecular formula C26H31BrClN5O
and a molecular weight of 544.93 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone.
Molecular Properties
| Compound Name | 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone |
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| PubChem CID | 21065374 |
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| Molecular Formula | C26H31BrClN5O |
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| Molecular Weight | 544.93 g/mol |
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| Exact Mass | 543.14 |
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| IUPAC Name | 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone |
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| SMILES | O=C(CC1CCCCC1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1 |
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| InChI | InChI=1S/C26H31BrClN5O/c27-21-16-30-33-24(14-23(31-26(21)33)20-10-4-5-11-22(20)28)29-15-19-9-6-12-32(17-19)25(34)13-18-7-2-1-3-8-18/h4-5,10-11,14,16,18-19,29H,1-3,6-9,12-13,15,17H2 |
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| InChIKey | GFRLMOJMUHPNDL-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 62.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.93 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone (CID 21065374) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone?
The InChIKey is GFRLMOJMUHPNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN5O/c27-21-16-30-33-24(14-23(31-26(21)33)20-10-4-5-11-22(20)28)29-15-19-9-6-12-32(17-19)25(34)13-18-7-2-1-3-8-18/h4-5,10-11,14,16,18-19,29H,1-3,6-9,12-13,15,17H2.
What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone has a molecular weight of 544.93 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 21065374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).