About 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447100) has the molecular formula C29H32F2N4O3
and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one.
Molecular Properties
| Compound Name | 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one |
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| PubChem CID | 146447100 |
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| Molecular Formula | C29H32F2N4O3 |
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| Molecular Weight | 522.60 g/mol |
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| Exact Mass | 522.24 |
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| IUPAC Name | 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one |
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| SMILES | COC1CN(Cc2ccc(C#Cc3ccc(C(CNC(C)CF)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)C1 |
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| InChI | InChI=1S/C29H32F2N4O3/c1-19(13-30)32-14-23(12-27-28(36)29(37)34-18-33-27)25-10-9-21(11-26(25)31)6-3-20-4-7-22(8-5-20)15-35-16-24(17-35)38-2/h4-5,7-11,18-19,23-24,32,36H,12-17H2,1-2H3,(H,33,34,37) |
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| InChIKey | SDCPZEJIWHBMNM-UHFFFAOYSA-N |
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| XLogP | 3.12 |
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| TPSA | 90.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.60 |
| LogP ≤ 5 | 3.12 |
| 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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Analyze 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447100) is 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one is COC1CN(Cc2ccc(C#Cc3ccc(C(CNC(C)CF)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)C1.
What is the InChIKey of 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is SDCPZEJIWHBMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-19(13-30)32-14-23(12-27-28(36)29(37)34-18-33-27)25-10-9-21(11-26(25)31)6-3-20-4-7-22(8-5-20)15-35-16-24(17-35)38-2/h4-5,7-11,18-19,23-24,32,36H,12-17H2,1-2H3,(H,33,34,37).
What are the key properties of 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 522.60 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).