6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide

C21H21ClF4N8O3S — CID 165126385

About 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide

6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165126385) has the molecular formula C21H21ClF4N8O3S and a molecular weight of 576.96 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 165126385
• Molecular Formula: C21H21ClF4N8O3S
• Molecular Weight: 576.96 g/mol
• Exact Mass: 576.11
• IUPAC Name: 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide
• SMILES: CCc1nc2nc(NC)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
• InChI: InChI=1S/C21H21ClF4N8O3S/c1-3-15-17(33-10-13(22)18(27-2)31-20(33)30-15)19(35)28-9-12-4-5-16(14(23)8-12)34-7-6-32(11-29-34)38(36,37)21(24,25)26/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,28,35)(H,27,30,31)
• InChIKey: JQYHBUDPSVYJMZ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 124.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.96
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide (CID 165126385) is 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2nc(NC)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.

What is the InChIKey of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is JQYHBUDPSVYJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N8O3S/c1-3-15-17(33-10-13(22)18(27-2)31-20(33)30-15)19(35)28-9-12-4-5-16(14(23)8-12)34-7-6-32(11-29-34)38(36,37)21(24,25)26/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,28,35)(H,27,30,31).

What are the key properties of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide?

6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 576.96 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165126385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).