About N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (PubChem CID 142471000) has the molecular formula C28H29FN4O4
and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide |
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| PubChem CID | 142471000 |
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| Molecular Formula | C28H29FN4O4 |
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| Molecular Weight | 504.56 g/mol |
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| Exact Mass | 504.22 |
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| IUPAC Name | N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide |
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| SMILES | CC(=O)NCC(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)c(F)c1)c1nc[nH]c(=O)c1O |
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| InChI | InChI=1S/C28H29FN4O4/c1-19(34)30-16-24(26-27(35)28(36)32-18-31-26)14-22-7-9-23(25(29)15-22)8-6-20-2-4-21(5-3-20)17-33-10-12-37-13-11-33/h2-5,7,9,15,18,24,35H,10-14,16-17H2,1H3,(H,30,34)(H,31,32,36) |
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| InChIKey | ZEDZYPMKYXCFDG-UHFFFAOYSA-N |
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| XLogP | 2.31 |
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| TPSA | 107.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.56 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The IUPAC name of N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (CID 142471000) is N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.
What is the SMILES notation for N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The canonical SMILES for N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is CC(=O)NCC(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)c(F)c1)c1nc[nH]c(=O)c1O.
What is the InChIKey of N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The InChIKey is ZEDZYPMKYXCFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-19(34)30-16-24(26-27(35)28(36)32-18-31-26)14-22-7-9-23(25(29)15-22)8-6-20-2-4-21(5-3-20)17-33-10-12-37-13-11-33/h2-5,7,9,15,18,24,35H,10-14,16-17H2,1H3,(H,30,34)(H,31,32,36).
What are the key properties of N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is sourced from PubChem (CID 142471000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).