About (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 134154754) has the molecular formula C31H33N7O3
and a molecular weight of 551.65 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide |
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| PubChem CID | 134154754 |
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| Molecular Formula | C31H33N7O3 |
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| Molecular Weight | 551.65 g/mol |
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| Exact Mass | 551.26 |
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| IUPAC Name | (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide |
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| SMILES | COCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C |
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| InChI | InChI=1S/C31H33N7O3/c1-37(2)13-7-10-30(39)36-27-17-25-26(18-29(27)41-15-14-40-3)32-21-33-31(25)35-24-11-12-28-23(16-24)19-34-38(28)20-22-8-5-4-6-9-22/h4-12,16-19,21H,13-15,20H2,1-3H3,(H,36,39)(H,32,33,35)/b10-7+ |
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| InChIKey | CNRMVFRKCDVXKW-JXMROGBWSA-N |
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| XLogP | 4.85 |
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| TPSA | 106.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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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 | 551.65 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 134154754) is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is COCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is CNRMVFRKCDVXKW-JXMROGBWSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-37(2)13-7-10-30(39)36-27-17-25-26(18-29(27)41-15-14-40-3)32-21-33-31(25)35-24-11-12-28-23(16-24)19-34-38(28)20-22-8-5-4-6-9-22/h4-12,16-19,21H,13-15,20H2,1-3H3,(H,36,39)(H,32,33,35)/b10-7+.
What are the key properties of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 551.65 g/mol, XLogP of 4.85, 12 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-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134154754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).