About N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 11191598) has the molecular formula C27H30FN7O3
and a molecular weight of 519.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
Molecular Properties
| Compound Name | N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide |
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| PubChem CID | 11191598 |
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| Molecular Formula | C27H30FN7O3 |
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| Molecular Weight | 519.58 g/mol |
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| Exact Mass | 519.24 |
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| IUPAC Name | N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide |
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| SMILES | COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCC1 |
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| InChI | InChI=1S/C27H30FN7O3/c1-37-24-13-22-23(14-25(24)38-11-5-10-34-8-2-3-9-34)29-18-30-27(22)33-21-15-31-35(16-21)17-26(36)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18H,2-3,5,8-11,17H2,1H3,(H,32,36)(H,29,30,33) |
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| InChIKey | KWYQYYMNPJEADY-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 106.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.58 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 2 |
| 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 N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 11191598) is N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is KWYQYYMNPJEADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-37-24-13-22-23(14-25(24)38-11-5-10-34-8-2-3-9-34)29-18-30-27(22)33-21-15-31-35(16-21)17-26(36)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18H,2-3,5,8-11,17H2,1H3,(H,32,36)(H,29,30,33).
What are the key properties of N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 519.58 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 11191598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).