About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide (PubChem CID 73352470) has the molecular formula C36H36FN5O4
and a molecular weight of 621.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide |
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| PubChem CID | 73352470 |
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| Molecular Formula | C36H36FN5O4 |
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| Molecular Weight | 621.71 g/mol |
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| Exact Mass | 621.28 |
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| IUPAC Name | N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide |
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| SMILES | COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(C)cc5)n4)cc3F)ccnc2cc1OCCCN1CCCCC1 |
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| InChI | InChI=1S/C36H36FN5O4/c1-24-7-9-25(10-8-24)29-13-15-39-35(41-29)36(43)40-26-11-12-32(28(37)21-26)46-31-14-16-38-30-23-34(33(44-2)22-27(30)31)45-20-6-19-42-17-4-3-5-18-42/h7-16,21-23H,3-6,17-20H2,1-2H3,(H,40,43) |
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| InChIKey | ADJFQXLFIAVQNS-UHFFFAOYSA-N |
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| XLogP | 7.45 |
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| TPSA | 98.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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 | 621.71 |
| LogP ≤ 5 | 7.45 |
| H-Bond Donors ≤ 5 | 1 |
| 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 N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide (CID 73352470) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(C)cc5)n4)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide?
The InChIKey is ADJFQXLFIAVQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O4/c1-24-7-9-25(10-8-24)29-13-15-39-35(41-29)36(43)40-26-11-12-32(28(37)21-26)46-31-14-16-38-30-23-34(33(44-2)22-27(30)31)45-20-6-19-42-17-4-3-5-18-42/h7-16,21-23H,3-6,17-20H2,1-2H3,(H,40,43).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide has a molecular weight of 621.71 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 73352470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).