About 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one
1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one (PubChem CID 70218365) has the molecular formula C26H28FN7O
and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one |
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| PubChem CID | 70218365 |
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| Molecular Formula | C26H28FN7O |
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| Molecular Weight | 473.56 g/mol |
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| Exact Mass | 473.23 |
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| IUPAC Name | 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one |
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| SMILES | C=Cc1c(CNC2CCN(C(=O)CC)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N |
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| InChI | InChI=1S/C26H28FN7O/c1-3-20-23(15-29-19-7-9-33(10-8-19)24(35)4-2)32-26-21(14-31-34(26)25(20)28)17-11-16-12-18(27)5-6-22(16)30-13-17/h3,5-6,11-14,19,29H,1,4,7-10,15,28H2,2H3 |
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| InChIKey | IRIQBPIVHJBFAO-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 101.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.56 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one (CID 70218365) is 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one is C=Cc1c(CNC2CCN(C(=O)CC)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.
What is the InChIKey of 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one?
The InChIKey is IRIQBPIVHJBFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-3-20-23(15-29-19-7-9-33(10-8-19)24(35)4-2)32-26-21(14-31-34(26)25(20)28)17-11-16-12-18(27)5-6-22(16)30-13-17/h3,5-6,11-14,19,29H,1,4,7-10,15,28H2,2H3.
What are the key properties of 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one?
1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one has a molecular weight of 473.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70218365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).