About (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
(E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 134139548) has the molecular formula C31H35N7O3
and a molecular weight of 553.67 g/mol. Its IUPAC name is (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide |
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| PubChem CID | 134139548 |
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| Molecular Formula | C31H35N7O3 |
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| Molecular Weight | 553.67 g/mol |
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| Exact Mass | 553.28 |
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| IUPAC Name | (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide |
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| SMILES | CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1 |
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| InChI | InChI=1S/C31H35N7O3/c1-3-40-29-20-27-26(19-28(29)36-30(39)8-6-14-38-17-15-37(2)16-18-38)31(34-22-33-27)35-23-9-11-25(12-10-23)41-21-24-7-4-5-13-32-24/h4-13,19-20,22H,3,14-18,21H2,1-2H3,(H,36,39)(H,33,34,35)/b8-6+ |
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| InChIKey | JGLZFCYSDWVBJK-SOFGYWHQSA-N |
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| XLogP | 4.49 |
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| TPSA | 104.74 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.67 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 134139548) is (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1.
What is the InChIKey of (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is JGLZFCYSDWVBJK-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-3-40-29-20-27-26(19-28(29)36-30(39)8-6-14-38-17-15-37(2)16-18-38)31(34-22-33-27)35-23-9-11-25(12-10-23)41-21-24-7-4-5-13-32-24/h4-13,19-20,22H,3,14-18,21H2,1-2H3,(H,36,39)(H,33,34,35)/b8-6+.
What are the key properties of (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
(E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 553.67 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 134139548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).