About (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate
(2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate (PubChem CID 137379665) has the molecular formula C30H25N5O5
and a molecular weight of 535.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate.
Molecular Properties
| Compound Name | (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate |
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| PubChem CID | 137379665 |
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| Molecular Formula | C30H25N5O5 |
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| Molecular Weight | 535.56 g/mol |
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| Exact Mass | 535.19 |
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| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate |
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| SMILES | CN(CCOc1ccc(C#CCC(=O)ON2C(=O)CCC2=O)cc1)c1nc(-c2cccnc2)nc2ccccc12 |
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| InChI | InChI=1S/C30H25N5O5/c1-34(30-24-8-2-3-9-25(24)32-29(33-30)22-7-5-17-31-20-22)18-19-39-23-13-11-21(12-14-23)6-4-10-28(38)40-35-26(36)15-16-27(35)37/h2-3,5,7-9,11-14,17,20H,10,15-16,18-19H2,1H3 |
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| InChIKey | BSLBCSMREZTHGJ-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 114.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.56 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate (CID 137379665) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate is CN(CCOc1ccc(C#CCC(=O)ON2C(=O)CCC2=O)cc1)c1nc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate?
The InChIKey is BSLBCSMREZTHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O5/c1-34(30-24-8-2-3-9-25(24)32-29(33-30)22-7-5-17-31-20-22)18-19-39-23-13-11-21(12-14-23)6-4-10-28(38)40-35-26(36)15-16-27(35)37/h2-3,5,7-9,11-14,17,20H,10,15-16,18-19H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate?
(2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate has a molecular weight of 535.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[2-[methyl-(2-pyridin-3-ylquinazolin-4-yl)amino]ethoxy]phenyl]but-3-ynoate is sourced from PubChem (CID 137379665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).