About (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 134139694) has the molecular formula C33H36N8O2
and a molecular weight of 576.71 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide |
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| PubChem CID | 134139694 |
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| Molecular Formula | C33H36N8O2 |
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| Molecular Weight | 576.71 g/mol |
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| Exact Mass | 576.30 |
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| IUPAC Name | (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide |
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| SMILES | CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1 |
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| InChI | InChI=1S/C33H36N8O2/c1-3-43-31-20-28-27(19-29(31)38-32(42)10-7-13-40-16-14-39(2)15-17-40)33(35-23-34-28)37-26-11-12-30-25(18-26)21-36-41(30)22-24-8-5-4-6-9-24/h4-12,18-21,23H,3,13-17,22H2,1-2H3,(H,38,42)(H,34,35,37)/b10-7+ |
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| InChIKey | RSEKNDZBPQNPGL-JXMROGBWSA-N |
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| XLogP | 4.91 |
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| TPSA | 100.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.71 |
| LogP ≤ 5 | 4.91 |
| 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-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 134139694) is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1.
What is the InChIKey of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is RSEKNDZBPQNPGL-JXMROGBWSA-N. The full InChI is InChI=1S/C33H36N8O2/c1-3-43-31-20-28-27(19-29(31)38-32(42)10-7-13-40-16-14-39(2)15-17-40)33(35-23-34-28)37-26-11-12-30-25(18-26)21-36-41(30)22-24-8-5-4-6-9-24/h4-12,18-21,23H,3,13-17,22H2,1-2H3,(H,38,42)(H,34,35,37)/b10-7+.
What are the key properties of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 576.71 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 134139694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).