About 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 59999595) has the molecular formula C25H19FN8O2
and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.
Molecular Properties
| Compound Name | 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione |
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| PubChem CID | 59999595 |
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| Molecular Formula | C25H19FN8O2 |
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| Molecular Weight | 482.48 g/mol |
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| Exact Mass | 482.16 |
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| IUPAC Name | 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione |
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| SMILES | O=C(C(=O)N1CCN(c2ncnc3ccccc23)CC1)c1c[nH]c2c(-c3cncnc3)ncc(F)c12 |
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| InChI | InChI=1S/C25H19FN8O2/c26-18-12-30-21(15-9-27-13-28-10-15)22-20(18)17(11-29-22)23(35)25(36)34-7-5-33(6-8-34)24-16-3-1-2-4-19(16)31-14-32-24/h1-4,9-14,29H,5-8H2 |
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| InChIKey | SLKXECKTCOQTCK-UHFFFAOYSA-N |
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| XLogP | 2.63 |
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| TPSA | 120.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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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 | 482.48 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (CID 59999595) is 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(c2ncnc3ccccc23)CC1)c1c[nH]c2c(-c3cncnc3)ncc(F)c12.
What is the InChIKey of 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is SLKXECKTCOQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8O2/c26-18-12-30-21(15-9-27-13-28-10-15)22-20(18)17(11-29-22)23(35)25(36)34-7-5-33(6-8-34)24-16-3-1-2-4-19(16)31-14-32-24/h1-4,9-14,29H,5-8H2.
What are the key properties of 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 482.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 59999595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).