About 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium
7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium (PubChem CID 142464159) has the molecular formula C26H30FN7O2
and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium.
Molecular Properties
| Compound Name | 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium |
|---|
| PubChem CID | 142464159 |
|---|
| Molecular Formula | C26H30FN7O2 |
|---|
| Molecular Weight | 491.57 g/mol |
|---|
| Exact Mass | 491.24 |
|---|
| IUPAC Name | 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium |
|---|
| SMILES | COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1F |
|---|
| InChI | InChI=1S/C26H30FN7O2/c1-30-9-11-32(12-10-30)18-3-6-31(7-4-18)19-15-28-26-22(16-29-33(26)17-19)20-5-8-34(35)24-14-23(27)25(36-2)13-21(20)24/h5,8,13-18H,3-4,6-7,9-12H2,1-2H3 |
|---|
| InChIKey | OJCUBBRTWJQHNZ-UHFFFAOYSA-N |
|---|
| XLogP | 2.55 |
|---|
| TPSA | 76.08 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 491.57 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium?
The IUPAC name of 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium (CID 142464159) is 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium.
What is the SMILES notation for 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium?
The canonical SMILES for 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium is COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1F.
What is the InChIKey of 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium?
The InChIKey is OJCUBBRTWJQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-30-9-11-32(12-10-30)18-3-6-31(7-4-18)19-15-28-26-22(16-29-33(26)17-19)20-5-8-34(35)24-14-23(27)25(36-2)13-21(20)24/h5,8,13-18H,3-4,6-7,9-12H2,1-2H3.
What are the key properties of 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium?
7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium has a molecular weight of 491.57 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium is sourced from PubChem (CID 142464159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).