About 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone
1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone (PubChem CID 70217088) has the molecular formula C24H25BrFN7O2
and a molecular weight of 542.41 g/mol. Its IUPAC name is 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone.
Molecular Properties
| Compound Name | 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone |
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| PubChem CID | 70217088 |
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| Molecular Formula | C24H25BrFN7O2 |
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| Molecular Weight | 542.41 g/mol |
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| Exact Mass | 541.12 |
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| IUPAC Name | 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone |
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| SMILES | COCC(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1 |
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| InChI | InChI=1S/C24H25BrFN7O2/c1-35-13-21(34)32-6-4-17(5-7-32)28-12-20-22(25)23(27)33-24(31-20)18(11-30-33)15-8-14-9-16(26)2-3-19(14)29-10-15/h2-3,8-11,17,28H,4-7,12-13,27H2,1H3 |
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| InChIKey | VOAIVSXAUYVEJY-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 110.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.41 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone (CID 70217088) is 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is VOAIVSXAUYVEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN7O2/c1-35-13-21(34)32-6-4-17(5-7-32)28-12-20-22(25)23(27)33-24(31-20)18(11-30-33)15-8-14-9-16(26)2-3-19(14)29-10-15/h2-3,8-11,17,28H,4-7,12-13,27H2,1H3.
What are the key properties of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone?
1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 542.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 70217088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).