N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C24H20F6N8O4S — CID 117075586

About N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 117075586) has the molecular formula C24H20F6N8O4S and a molecular weight of 630.53 g/mol. Its IUPAC name is N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075586
• Molecular Formula: C24H20F6N8O4S
• Molecular Weight: 630.53 g/mol
• Exact Mass: 630.12
• IUPAC Name: N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H19F3N8O2S.C2HF3O2/c1-13-30-17(14-9-27-12-28-10-14)7-21(31-13)33-20-8-18(15(11-29-20)22(23,24)25)32-16-5-3-4-6-19(16)36(34,35)26-2;3-2(4,5)1(6)7/h3-12,26H,1-2H3,(H2,29,30,31,32,33);(H,6,7)
• InChIKey: AMNTWAKKWZUDLI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 171.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 117075586) is N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is AMNTWAKKWZUDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O2S.C2HF3O2/c1-13-30-17(14-9-27-12-28-10-14)7-21(31-13)33-20-8-18(15(11-29-20)22(23,24)25)32-16-5-3-4-6-19(16)36(34,35)26-2;3-2(4,5)1(6)7/h3-12,26H,1-2H3,(H2,29,30,31,32,33);(H,6,7).

What are the key properties of N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).