About N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 11192076) has the molecular formula C28H32FN7O4
and a molecular weight of 549.61 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
Molecular Properties
| Compound Name | N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide |
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| PubChem CID | 11192076 |
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| Molecular Formula | C28H32FN7O4 |
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| Molecular Weight | 549.61 g/mol |
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| Exact Mass | 549.25 |
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| IUPAC Name | N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide |
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| SMILES | COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCC(O)C1 |
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| InChI | InChI=1S/C28H32FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-35-8-3-7-22(37)16-35)30-18-31-28(23)34-21-14-32-36(15-21)17-27(38)33-20-6-2-5-19(29)11-20/h2,5-6,11-15,18,22,37H,3-4,7-10,16-17H2,1H3,(H,33,38)(H,30,31,34) |
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| InChIKey | YUHQIPPXYOZWBS-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 126.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.61 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 11192076) is N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCC(O)C1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is YUHQIPPXYOZWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-35-8-3-7-22(37)16-35)30-18-31-28(23)34-21-14-32-36(15-21)17-27(38)33-20-6-2-5-19(29)11-20/h2,5-6,11-15,18,22,37H,3-4,7-10,16-17H2,1H3,(H,33,38)(H,30,31,34).
What are the key properties of N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 549.61 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 11192076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).