N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C22H21F3N6O3S — CID 44563037

About N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 44563037) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
• PubChem CID: 44563037
• Molecular Formula: C22H21F3N6O3S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
• SMILES: CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)10-26-19-17(22(23,24)25)12-28-21(30-19)29-15-7-8-16-14(9-15)11-27-20(16)32/h3-9,12H,10-11H2,1-2H3,(H,27,32)(H2,26,28,29,30)
• InChIKey: WZHYYHVLAMIXKN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 44563037) is N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

The InChIKey is WZHYYHVLAMIXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)10-26-19-17(22(23,24)25)12-28-21(30-19)29-15-7-8-16-14(9-15)11-27-20(16)32/h3-9,12H,10-11H2,1-2H3,(H,27,32)(H2,26,28,29,30).

What are the key properties of N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?

N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 506.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[[[2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 44563037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).