About 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one
1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one (PubChem CID 25125073) has the molecular formula C27H29ClFN5O3
and a molecular weight of 526.01 g/mol. Its IUPAC name is 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one |
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| PubChem CID | 25125073 |
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| Molecular Formula | C27H29ClFN5O3 |
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| Molecular Weight | 526.01 g/mol |
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| Exact Mass | 525.19 |
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| IUPAC Name | 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one |
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| SMILES | C=C(CN1CCCCC1)C(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1 |
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| InChI | InChI=1S/C27H29ClFN5O3/c1-17(13-33-9-4-3-5-10-33)27(35)34-14-18(15-34)37-24-11-19-22(12-23(24)36-2)30-16-31-26(19)32-21-8-6-7-20(28)25(21)29/h6-8,11-12,16,18H,1,3-5,9-10,13-15H2,2H3,(H,30,31,32) |
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| InChIKey | DNPMBVZQVSBKGW-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 79.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.01 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one (CID 25125073) is 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one is C=C(CN1CCCCC1)C(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one?
The InChIKey is DNPMBVZQVSBKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-17(13-33-9-4-3-5-10-33)27(35)34-14-18(15-34)37-24-11-19-22(12-23(24)36-2)30-16-31-26(19)32-21-8-6-7-20(28)25(21)29/h6-8,11-12,16,18H,1,3-5,9-10,13-15H2,2H3,(H,30,31,32).
What are the key properties of 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one?
1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one has a molecular weight of 526.01 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(piperidin-1-ylmethyl)prop-2-en-1-one is sourced from PubChem (CID 25125073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).