About [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 87535942) has the molecular formula C26H25N7O4
and a molecular weight of 499.53 g/mol. Its IUPAC name is [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid |
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| PubChem CID | 87535942 |
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| Molecular Formula | C26H25N7O4 |
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| Molecular Weight | 499.53 g/mol |
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| Exact Mass | 499.20 |
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| IUPAC Name | [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid |
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| SMILES | C#Cc1ccc2nc(Nc3cc(OCCNC(=O)C(C)NC(=O)O)cc(-c4cnn(C)c4)c3)ncc2c1 |
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| InChI | InChI=1S/C26H25N7O4/c1-4-17-5-6-23-19(9-17)13-28-25(32-23)31-21-10-18(20-14-29-33(3)15-20)11-22(12-21)37-8-7-27-24(34)16(2)30-26(35)36/h1,5-6,9-16,30H,7-8H2,2-3H3,(H,27,34)(H,35,36)(H,28,31,32) |
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| InChIKey | AVFLBZNTQNOXRE-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 143.29 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 499.53 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid (CID 87535942) is [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid is C#Cc1ccc2nc(Nc3cc(OCCNC(=O)C(C)NC(=O)O)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is AVFLBZNTQNOXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O4/c1-4-17-5-6-23-19(9-17)13-28-25(32-23)31-21-10-18(20-14-29-33(3)15-20)11-22(12-21)37-8-7-27-24(34)16(2)30-26(35)36/h1,5-6,9-16,30H,7-8H2,2-3H3,(H,27,34)(H,35,36)(H,28,31,32).
What are the key properties of [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid?
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 499.53 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 87535942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).