About N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide
N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 146528558) has the molecular formula C26H26F2N6O3S
and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide |
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| PubChem CID | 146528558 |
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| Molecular Formula | C26H26F2N6O3S |
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| Molecular Weight | 540.60 g/mol |
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| Exact Mass | 540.18 |
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| IUPAC Name | N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide |
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| SMILES | CN(C)CCNc1nccc(-c2cccnc2Oc2ccc(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1 |
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| InChI | InChI=1S/C26H26F2N6O3S/c1-34(2)16-15-31-26-30-14-12-20(32-26)19-9-6-13-29-25(19)37-22-11-10-21(23(27)24(22)28)33-38(35,36)17-18-7-4-3-5-8-18/h3-14,33H,15-17H2,1-2H3,(H,30,31,32) |
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| InChIKey | MEJVZYJCRRBIIF-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 109.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 540.60 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide (CID 146528558) is N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide is CN(C)CCNc1nccc(-c2cccnc2Oc2ccc(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1.
What is the InChIKey of N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is MEJVZYJCRRBIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3S/c1-34(2)16-15-31-26-30-14-12-20(32-26)19-9-6-13-29-25(19)37-22-11-10-21(23(27)24(22)28)33-38(35,36)17-18-7-4-3-5-8-18/h3-14,33H,15-17H2,1-2H3,(H,30,31,32).
What are the key properties of N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide?
N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 540.60 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146528558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).