About 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one
7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one (PubChem CID 172525490) has the molecular formula C27H23ClFN9O
and a molecular weight of 543.99 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one.
Molecular Properties
| Compound Name | 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one |
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| PubChem CID | 172525490 |
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| Molecular Formula | C27H23ClFN9O |
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| Molecular Weight | 543.99 g/mol |
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| Exact Mass | 543.17 |
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| IUPAC Name | 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one |
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| SMILES | CN1CCN(c2nccc(Cn3cc4c(n3)c(=O)n(-c3cccc5[nH]ncc35)c3cc(Cl)c(F)cc43)n2)CC1 |
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| InChI | InChI=1S/C27H23ClFN9O/c1-35-7-9-36(10-8-35)27-30-6-5-16(32-27)14-37-15-19-17-11-21(29)20(28)12-24(17)38(26(39)25(19)34-37)23-4-2-3-22-18(23)13-31-33-22/h2-6,11-13,15H,7-10,14H2,1H3,(H,31,33) |
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| InChIKey | CJILBCBJFZYAAS-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 100.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.99 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one?
The IUPAC name of 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one (CID 172525490) is 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one.
What is the SMILES notation for 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one?
The canonical SMILES for 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one is CN1CCN(c2nccc(Cn3cc4c(n3)c(=O)n(-c3cccc5[nH]ncc35)c3cc(Cl)c(F)cc43)n2)CC1.
What is the InChIKey of 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one?
The InChIKey is CJILBCBJFZYAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN9O/c1-35-7-9-36(10-8-35)27-30-6-5-16(32-27)14-37-15-19-17-11-21(29)20(28)12-24(17)38(26(39)25(19)34-37)23-4-2-3-22-18(23)13-31-33-22/h2-6,11-13,15H,7-10,14H2,1H3,(H,31,33).
What are the key properties of 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one?
7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one has a molecular weight of 543.99 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one is sourced from PubChem (CID 172525490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).