About 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 67099913) has the molecular formula C26H25F3N8O3S
and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide.
Molecular Properties
| Compound Name | 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide |
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| PubChem CID | 67099913 |
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| Molecular Formula | C26H25F3N8O3S |
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| Molecular Weight | 586.60 g/mol |
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| Exact Mass | 586.17 |
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| IUPAC Name | 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide |
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| SMILES | CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)NCc3ccccn3)cc2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C26H25F3N8O3S/c1-2-41(39,40)37-22-18(6-5-13-31-22)14-32-23-21(26(27,28)29)16-34-25(36-23)35-19-10-8-17(9-11-19)24(38)33-15-20-7-3-4-12-30-20/h3-13,16H,2,14-15H2,1H3,(H,31,37)(H,33,38)(H2,32,34,35,36) |
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| InChIKey | WJBDZCBYFKHWLZ-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 150.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.60 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide (CID 67099913) is 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)NCc3ccccn3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is WJBDZCBYFKHWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3S/c1-2-41(39,40)37-22-18(6-5-13-31-22)14-32-23-21(26(27,28)29)16-34-25(36-23)35-19-10-8-17(9-11-19)24(38)33-15-20-7-3-4-12-30-20/h3-13,16H,2,14-15H2,1H3,(H,31,37)(H,33,38)(H2,32,34,35,36).
What are the key properties of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 586.60 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 67099913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).