About (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid
(3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid (PubChem CID 166101809) has the molecular formula C23H26F2N6O4
and a molecular weight of 488.50 g/mol. Its IUPAC name is (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid.
Molecular Properties
| Compound Name | (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid |
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| PubChem CID | 166101809 |
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| Molecular Formula | C23H26F2N6O4 |
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| Molecular Weight | 488.50 g/mol |
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| Exact Mass | 488.20 |
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| IUPAC Name | (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid |
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| SMILES | Cc1cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOC[C@H]2C(=O)O)nc(N)n1 |
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| InChI | InChI=1S/C23H26F2N6O4/c1-14-10-17(28-23(26)27-14)20-16(12-31(29-20)22(24)25)11-15-4-2-3-5-19(15)35-9-7-30-6-8-34-13-18(30)21(32)33/h2-5,10,12,18,22H,6-9,11,13H2,1H3,(H,32,33)(H2,26,27,28)/t18-/m0/s1 |
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| InChIKey | XETOMLIFVXBZAX-SFHVURJKSA-N |
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| XLogP | 2.38 |
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| TPSA | 128.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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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 | 488.50 |
| LogP ≤ 5 | 2.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid (CID 166101809) is (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid is Cc1cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOC[C@H]2C(=O)O)nc(N)n1.
What is the InChIKey of (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid?
The InChIKey is XETOMLIFVXBZAX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F2N6O4/c1-14-10-17(28-23(26)27-14)20-16(12-31(29-20)22(24)25)11-15-4-2-3-5-19(15)35-9-7-30-6-8-34-13-18(30)21(32)33/h2-5,10,12,18,22H,6-9,11,13H2,1H3,(H,32,33)(H2,26,27,28)/t18-/m0/s1.
What are the key properties of (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid?
(3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid has a molecular weight of 488.50 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 166101809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).