About N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide (PubChem CID 146180724) has the molecular formula C31H34FN5O3
and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide |
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| PubChem CID | 146180724 |
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| Molecular Formula | C31H34FN5O3 |
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| Molecular Weight | 543.64 g/mol |
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| Exact Mass | 543.26 |
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| IUPAC Name | N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide |
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| SMILES | COc1cc2c(Nc3ccc(NC(=O)C(C)c4ccccc4)cc3F)ncnc2cc1OCC1CCN(C)CC1 |
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| InChI | InChI=1S/C31H34FN5O3/c1-20(22-7-5-4-6-8-22)31(38)35-23-9-10-26(25(32)15-23)36-30-24-16-28(39-3)29(17-27(24)33-19-34-30)40-18-21-11-13-37(2)14-12-21/h4-10,15-17,19-21H,11-14,18H2,1-3H3,(H,35,38)(H,33,34,36) |
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| InChIKey | LLTXVCQCGWKLEL-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 88.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.64 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide?
The IUPAC name of N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide (CID 146180724) is N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide.
What is the SMILES notation for N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide?
The canonical SMILES for N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide is COc1cc2c(Nc3ccc(NC(=O)C(C)c4ccccc4)cc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide?
The InChIKey is LLTXVCQCGWKLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-20(22-7-5-4-6-8-22)31(38)35-23-9-10-26(25(32)15-23)36-30-24-16-28(39-3)29(17-27(24)33-19-34-30)40-18-21-11-13-37(2)14-12-21/h4-10,15-17,19-21H,11-14,18H2,1-3H3,(H,35,38)(H,33,34,36).
What are the key properties of N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide?
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide has a molecular weight of 543.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide is sourced from PubChem (CID 146180724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).