About 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 11857948) has the molecular formula C35H35FN4O4
and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.
Molecular Properties
| Compound Name | 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one |
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| PubChem CID | 11857948 |
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| Molecular Formula | C35H35FN4O4 |
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| Molecular Weight | 594.69 g/mol |
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| Exact Mass | 594.26 |
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| IUPAC Name | 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one |
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| SMILES | COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCCC1 |
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| InChI | InChI=1S/C35H35FN4O4/c1-39-34(19-24-9-4-3-5-10-24)38-23-27(35(39)41)25-11-12-31(28(36)20-25)44-30-13-14-37-29-22-33(32(42-2)21-26(29)30)43-18-8-17-40-15-6-7-16-40/h3-5,9-14,20-23H,6-8,15-19H2,1-2H3 |
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| InChIKey | KJIYUIPYOIACDW-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 78.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.69 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (CID 11857948) is 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is KJIYUIPYOIACDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4/c1-39-34(19-24-9-4-3-5-10-24)38-23-27(35(39)41)25-11-12-31(28(36)20-25)44-30-13-14-37-29-22-33(32(42-2)21-26(29)30)43-18-8-17-40-15-6-7-16-40/h3-5,9-14,20-23H,6-8,15-19H2,1-2H3.
What are the key properties of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 594.69 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11857948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).