About 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one
1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one (PubChem CID 166101745) has the molecular formula C23H26ClF2N7O3
and a molecular weight of 521.96 g/mol. Its IUPAC name is 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one.
Molecular Properties
| Compound Name | 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one |
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| PubChem CID | 166101745 |
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| Molecular Formula | C23H26ClF2N7O3 |
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| Molecular Weight | 521.96 g/mol |
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| Exact Mass | 521.18 |
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| IUPAC Name | 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one |
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| SMILES | Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCN(CCO)CC2=O)n1 |
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| InChI | InChI=1S/C23H26ClF2N7O3/c24-19-12-17(28-23(27)29-19)21-16(13-33(30-21)22(25)26)11-15-3-1-2-4-18(15)36-10-8-32-6-5-31(7-9-34)14-20(32)35/h1-4,12-13,22,34H,5-11,14H2,(H2,27,28,29) |
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| InChIKey | DVFIQSYHLUDUOQ-UHFFFAOYSA-N |
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| XLogP | 2.08 |
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| TPSA | 122.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.96 |
| LogP ≤ 5 | 2.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one?
The IUPAC name of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one (CID 166101745) is 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one.
What is the SMILES notation for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one?
The canonical SMILES for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCN(CCO)CC2=O)n1.
What is the InChIKey of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one?
The InChIKey is DVFIQSYHLUDUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N7O3/c24-19-12-17(28-23(27)29-19)21-16(13-33(30-21)22(25)26)11-15-3-1-2-4-18(15)36-10-8-32-6-5-31(7-9-34)14-20(32)35/h1-4,12-13,22,34H,5-11,14H2,(H2,27,28,29).
What are the key properties of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one?
1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one has a molecular weight of 521.96 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(2-hydroxyethyl)piperazin-2-one is sourced from PubChem (CID 166101745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).