About 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 11858284) has the molecular formula C36H38FN5O4
and a molecular weight of 623.73 g/mol. Its IUPAC name is 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.
Molecular Properties
| Compound Name | 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one |
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| PubChem CID | 11858284 |
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| Molecular Formula | C36H38FN5O4 |
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| Molecular Weight | 623.73 g/mol |
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| Exact Mass | 623.29 |
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| IUPAC Name | 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one |
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| SMILES | COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1 |
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| InChI | InChI=1S/C36H38FN5O4/c1-40-15-17-42(18-16-40)14-7-19-45-34-23-30-27(22-33(34)44-3)31(12-13-38-30)46-32-11-10-26(21-29(32)37)28-24-39-35(41(2)36(28)43)20-25-8-5-4-6-9-25/h4-6,8-13,21-24H,7,14-20H2,1-3H3 |
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| InChIKey | XFEYXKJPGONJJO-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 81.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.73 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (CID 11858284) is 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is XFEYXKJPGONJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4/c1-40-15-17-42(18-16-40)14-7-19-45-34-23-30-27(22-33(34)44-3)31(12-13-38-30)46-32-11-10-26(21-29(32)37)28-24-39-35(41(2)36(28)43)20-25-8-5-4-6-9-25/h4-6,8-13,21-24H,7,14-20H2,1-3H3.
What are the key properties of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 623.73 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11858284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).