N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C24H28F3N7O3S — CID 59606216

About N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 59606216) has the molecular formula C24H28F3N7O3S and a molecular weight of 551.60 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 59606216
• Molecular Formula: C24H28F3N7O3S
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• SMILES: Cc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccnc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C24H28F3N7O3S/c1-16-13-18(34-9-11-37-12-10-34)6-7-20(16)31-23-30-15-19(24(25,26)27)21(32-23)29-14-17-5-4-8-28-22(17)33(2)38(3,35)36/h4-8,13,15H,9-12,14H2,1-3H3,(H2,29,30,31,32)
• InChIKey: WJDLAULRRZVSGR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 59606216) is N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is Cc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccnc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The InChIKey is WJDLAULRRZVSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O3S/c1-16-13-18(34-9-11-37-12-10-34)6-7-20(16)31-23-30-15-19(24(25,26)27)21(32-23)29-14-17-5-4-8-28-22(17)33(2)38(3,35)36/h4-8,13,15H,9-12,14H2,1-3H3,(H2,29,30,31,32).

What are the key properties of N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 551.60 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 59606216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).