About [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 21066337) has the molecular formula C25H23BrFN5O
and a molecular weight of 508.40 g/mol. Its IUPAC name is [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone |
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| PubChem CID | 21066337 |
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| Molecular Formula | C25H23BrFN5O |
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| Molecular Weight | 508.40 g/mol |
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| Exact Mass | 507.11 |
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| IUPAC Name | [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone |
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| SMILES | O=C(c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1)N1CCCCC1 |
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| InChI | InChI=1S/C25H23BrFN5O/c26-20-16-29-32-23(14-22(30-24(20)32)19-6-2-3-7-21(19)27)28-15-17-8-10-18(11-9-17)25(33)31-12-4-1-5-13-31/h2-3,6-11,14,16,28H,1,4-5,12-13,15H2 |
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| InChIKey | ZAJSXGLLSBPNFP-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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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 | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 508.40 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone (CID 21066337) is [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1)N1CCCCC1.
What is the InChIKey of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is ZAJSXGLLSBPNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN5O/c26-20-16-29-32-23(14-22(30-24(20)32)19-6-2-3-7-21(19)27)28-15-17-8-10-18(11-9-17)25(33)31-12-4-1-5-13-31/h2-3,6-11,14,16,28H,1,4-5,12-13,15H2.
What are the key properties of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone?
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 508.40 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 21066337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).