About N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166477808) has the molecular formula C25H26F3N7O
and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide |
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| PubChem CID | 166477808 |
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| Molecular Formula | C25H26F3N7O |
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| Molecular Weight | 497.53 g/mol |
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| Exact Mass | 497.22 |
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| IUPAC Name | N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide |
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| SMILES | CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)ccc1NCCN(C)C |
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| InChI | InChI=1S/C25H26F3N7O/c1-15(36)32-22-12-16(8-9-21(22)29-10-11-35(2)3)33-24-31-14-19(25(26,27)28)23(34-24)18-13-30-20-7-5-4-6-17(18)20/h4-9,12-14,29-30H,10-11H2,1-3H3,(H,32,36)(H,31,33,34) |
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| InChIKey | AMMNQNYLEADKDM-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 97.97 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 497.53 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 166477808) is N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)ccc1NCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is AMMNQNYLEADKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-15(36)32-22-12-16(8-9-21(22)29-10-11-35(2)3)33-24-31-14-19(25(26,27)28)23(34-24)18-13-30-20-7-5-4-6-17(18)20/h4-9,12-14,29-30H,10-11H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 497.53 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166477808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).