3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C29H33F3N8O2 — CID 59173481

About 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 59173481) has the molecular formula C29H33F3N8O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 59173481
• Molecular Formula: C29H33F3N8O2
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.27
• IUPAC Name: 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(CN(C)CCOC)cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C29H33F3N8O2/c1-18-6-7-23(14-24(18)37-27-10-19(2)38-40(27)26-15-25(33-3)34-17-35-26)36-28(41)21-11-20(16-39(4)8-9-42-5)12-22(13-21)29(30,31)32/h6-7,10-15,17,37H,8-9,16H2,1-5H3,(H,36,41)(H,33,34,35)
• InChIKey: FFPAPYLVSYBMDZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 59173481) is 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(CN(C)CCOC)cc(C(F)(F)F)c3)ccc2C)ncn1.

What is the InChIKey of 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is FFPAPYLVSYBMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O2/c1-18-6-7-23(14-24(18)37-27-10-19(2)38-40(27)26-15-25(33-3)34-17-35-26)36-28(41)21-11-20(16-39(4)8-9-42-5)12-22(13-21)29(30,31)32/h6-7,10-15,17,37H,8-9,16H2,1-5H3,(H,36,41)(H,33,34,35).

What are the key properties of 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 582.63 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59173481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).