About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide (PubChem CID 129053446) has the molecular formula C29H32ClN5O4
and a molecular weight of 550.06 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide.
Molecular Properties
| Compound Name | 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide |
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| PubChem CID | 129053446 |
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| Molecular Formula | C29H32ClN5O4 |
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| Molecular Weight | 550.06 g/mol |
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| Exact Mass | 549.21 |
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| IUPAC Name | 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide |
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| SMILES | CC(C)(COc1ccccc1)NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O |
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| InChI | InChI=1S/C29H32ClN5O4/c1-29(2,18-39-22-6-4-3-5-7-22)34-25(36)17-35-16-20-9-8-19(14-23(20)27(35)37)26-24(30)15-31-28(33-26)32-21-10-12-38-13-11-21/h3-9,14-15,21H,10-13,16-18H2,1-2H3,(H,34,36)(H,31,32,33) |
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| InChIKey | QVPOBKLZVOJCTH-UHFFFAOYSA-N |
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| XLogP | 4.32 |
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| TPSA | 105.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.06 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide (CID 129053446) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide is CC(C)(COc1ccccc1)NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide?
The InChIKey is QVPOBKLZVOJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-29(2,18-39-22-6-4-3-5-7-22)34-25(36)17-35-16-20-9-8-19(14-23(20)27(35)37)26-24(30)15-31-28(33-26)32-21-10-12-38-13-11-21/h3-9,14-15,21H,10-13,16-18H2,1-2H3,(H,34,36)(H,31,32,33).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide has a molecular weight of 550.06 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-methyl-1-phenoxypropan-2-yl)acetamide is sourced from PubChem (CID 129053446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).