About 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (PubChem CID 68987746) has the molecular formula C27H30FN7O3
and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.
Molecular Properties
| Compound Name | 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide |
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| PubChem CID | 68987746 |
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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 | 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide |
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| SMILES | COc1cc2c(N(c3cccc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCCC1 |
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| InChI | InChI=1S/C27H30FN7O3/c1-37-23-15-21-22(16-24(23)38-11-5-10-34-8-2-3-9-34)30-17-31-27(21)35(20-7-4-6-18(28)12-20)26-14-19(32-33-26)13-25(29)36/h4,6-7,12,14-17H,2-3,5,8-11,13H2,1H3,(H2,29,36)(H,32,33) |
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| InChIKey | AJTOIESOHQMVSR-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 122.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?
The IUPAC name of 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (CID 68987746) is 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is COc1cc2c(N(c3cccc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?
The InChIKey is AJTOIESOHQMVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-37-23-15-21-22(16-24(23)38-11-5-10-34-8-2-3-9-34)30-17-31-27(21)35(20-7-4-6-18(28)12-20)26-14-19(32-33-26)13-25(29)36/h4,6-7,12,14-17H,2-3,5,8-11,13H2,1H3,(H2,29,36)(H,32,33).
What are the key properties of 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?
2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide has a molecular weight of 519.58 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68987746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).