3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C28H35F3N6O4S — CID 143993205

About 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 143993205) has the molecular formula C28H35F3N6O4S and a molecular weight of 608.69 g/mol. Its IUPAC name is 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 143993205
• Molecular Formula: C28H35F3N6O4S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.24
• IUPAC Name: 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CCC(CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)=O)n2)c(OC)c1)OC
• InChI: InChI=1S/C28H35F3N6O4S/c1-7-20(40-4)15-33-26(38)18-10-11-22(24(13-18)41-5)35-27-34-16-21(28(29,30)31)25(36-27)32-14-19-9-8-17(2)12-23(19)37(3)42(6)39/h8-13,16,20H,7,14-15H2,1-6H3,(H,33,38)(H2,32,34,35,36)
• InChIKey: UNGGBDAHSNRCMF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 143993205) is 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCC(CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)=O)n2)c(OC)c1)OC.

What is the InChIKey of 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is UNGGBDAHSNRCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O4S/c1-7-20(40-4)15-33-26(38)18-10-11-22(24(13-18)41-5)35-27-34-16-21(28(29,30)31)25(36-27)32-14-19-9-8-17(2)12-23(19)37(3)42(6)39/h8-13,16,20H,7,14-15H2,1-6H3,(H,33,38)(H2,32,34,35,36).

What are the key properties of 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 608.69 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 143993205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).