N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid

C21H25F6N7O4 — CID 87996149

About N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid

N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 87996149) has the molecular formula C21H25F6N7O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87996149
• Molecular Formula: C21H25F6N7O4
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
• SMILES: CNc1nc(NC2CCC(NC(=O)COc3ccnc(C(F)(F)F)n3)CC2)ncc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24F3N7O2.C2HF3O2/c1-11-9-25-18(29-16(11)23-2)27-13-5-3-12(4-6-13)26-14(30)10-31-15-7-8-24-17(28-15)19(20,21)22;3-2(4,5)1(6)7/h7-9,12-13H,3-6,10H2,1-2H3,(H,26,30)(H2,23,25,27,29);(H,6,7)
• InChIKey: WGTZFXKBOPHCKZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 151.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid (CID 87996149) is N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid is CNc1nc(NC2CCC(NC(=O)COc3ccnc(C(F)(F)F)n3)CC2)ncc1C.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is WGTZFXKBOPHCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O2.C2HF3O2/c1-11-9-25-18(29-16(11)23-2)27-13-5-3-12(4-6-13)26-14(30)10-31-15-7-8-24-17(28-15)19(20,21)22;3-2(4,5)1(6)7/h7-9,12-13H,3-6,10H2,1-2H3,(H,26,30)(H2,23,25,27,29);(H,6,7).

What are the key properties of N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid?

N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87996149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).