N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

C24H27F3N6O3S — CID 70668247

About N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 70668247) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 70668247
• Molecular Formula: C24H27F3N6O3S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)cc1C
• InChI: InChI=1S/C24H27F3N6O3S/c1-14-6-7-17(21(10-14)33(4)37(5,35)36)12-28-22-19(24(25,26)27)13-29-23(32-22)31-18-8-9-20(15(2)11-18)30-16(3)34/h6-11,13H,12H2,1-5H3,(H,30,34)(H2,28,29,31,32)
• InChIKey: JZEFDHBYFFDNGT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 70668247) is N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)cc1C.

What is the InChIKey of N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is JZEFDHBYFFDNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-14-6-7-17(21(10-14)33(4)37(5,35)36)12-28-22-19(24(25,26)27)13-29-23(32-22)31-18-8-9-20(15(2)11-18)30-16(3)34/h6-11,13H,12H2,1-5H3,(H,30,34)(H2,28,29,31,32).

What are the key properties of N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 536.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 70668247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).