About 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide (PubChem CID 59325377) has the molecular formula C27H29N7O3
and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide.
Molecular Properties
| Compound Name | 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide |
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| PubChem CID | 59325377 |
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| Molecular Formula | C27H29N7O3 |
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| Molecular Weight | 499.58 g/mol |
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| Exact Mass | 499.23 |
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| IUPAC Name | 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide |
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| SMILES | C#Cc1cc(OC)c2nc(Nc3cc(OCCNC(=O)CN(C)C)cc(-c4cnn(C)c4)c3)ncc2c1 |
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| InChI | InChI=1S/C27H29N7O3/c1-6-18-9-20-14-29-27(32-26(20)24(10-18)36-5)31-22-11-19(21-15-30-34(4)16-21)12-23(13-22)37-8-7-28-25(35)17-33(2)3/h1,9-16H,7-8,17H2,2-5H3,(H,28,35)(H,29,31,32) |
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| InChIKey | LCFFAXLGVMZWFW-UHFFFAOYSA-N |
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| XLogP | 2.82 |
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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 | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.58 |
| LogP ≤ 5 | 2.82 |
| 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': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide (CID 59325377) is 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide is C#Cc1cc(OC)c2nc(Nc3cc(OCCNC(=O)CN(C)C)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The InChIKey is LCFFAXLGVMZWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-6-18-9-20-14-29-27(32-26(20)24(10-18)36-5)31-22-11-19(21-15-30-34(4)16-21)12-23(13-22)37-8-7-28-25(35)17-33(2)3/h1,9-16H,7-8,17H2,2-5H3,(H,28,35)(H,29,31,32).
What are the key properties of 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide has a molecular weight of 499.58 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 59325377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).