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

C26H24F6N8O4S — CID 117075582

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

2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 117075582) has the molecular formula C26H24F6N8O4S and a molecular weight of 658.59 g/mol. Its IUPAC name is 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075582
• Molecular Formula: C26H24F6N8O4S
• Molecular Weight: 658.59 g/mol
• Exact Mass: 658.15
• IUPAC Name: 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H23F3N8O2S.C2HF3O2/c1-14(2)35-38(36,37)21-7-5-4-6-18(21)33-20-9-22(30-12-17(20)24(25,26)27)34-23-8-19(31-15(3)32-23)16-10-28-13-29-11-16;3-2(4,5)1(6)7/h4-14,35H,1-3H3,(H2,30,31,32,33,34);(H,6,7)
• InChIKey: KNDPYSBRWGVSBK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 171.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 117075582) is 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is KNDPYSBRWGVSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2S.C2HF3O2/c1-14(2)35-38(36,37)21-7-5-4-6-18(21)33-20-9-22(30-12-17(20)24(25,26)27)34-23-8-19(31-15(3)32-23)16-10-28-13-29-11-16;3-2(4,5)1(6)7/h4-14,35H,1-3H3,(H2,30,31,32,33,34);(H,6,7).

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

2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 658.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).