About (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
(Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide (PubChem CID 71513590) has the molecular formula C31H32ClFN6O3
and a molecular weight of 591.09 g/mol. Its IUPAC name is (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide.
Molecular Properties
| Compound Name | (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide |
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| PubChem CID | 71513590 |
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| Molecular Formula | C31H32ClFN6O3 |
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| Molecular Weight | 591.09 g/mol |
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| Exact Mass | 590.22 |
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| IUPAC Name | (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide |
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| SMILES | CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1 |
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| InChI | InChI=1S/C31H32ClFN6O3/c1-2-41-29-18-26-23(17-27(29)38-31(40)25(33)11-15-39-13-6-3-7-14-39)30(36-20-35-26)37-21-9-10-28(24(32)16-21)42-19-22-8-4-5-12-34-22/h4-5,8-12,16-18,20H,2-3,6-7,13-15,19H2,1H3,(H,38,40)(H,35,36,37)/b25-11- |
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| InChIKey | UFFSPULSKZMILF-GATIEOLUSA-N |
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| XLogP | 6.68 |
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| TPSA | 101.50 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.09 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide (CID 71513590) is (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide is CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1.
What is the InChIKey of (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The InChIKey is UFFSPULSKZMILF-GATIEOLUSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-2-41-29-18-26-23(17-27(29)38-31(40)25(33)11-15-39-13-6-3-7-14-39)30(36-20-35-26)37-21-9-10-28(24(32)16-21)42-19-22-8-4-5-12-34-22/h4-5,8-12,16-18,20H,2-3,6-7,13-15,19H2,1H3,(H,38,40)(H,35,36,37)/b25-11-.
What are the key properties of (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
(Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide has a molecular weight of 591.09 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 71513590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).