3-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C28H31F3N8O — CID 68702675

About 3-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 68702675) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is 3-[1-(dimethylamino)ethyl]-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-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 68702675
• Molecular Formula: C28H31F3N8O
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.26
• IUPAC Name: 3-[1-(dimethylamino)ethyl]-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(C(C)N(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C28H31F3N8O/c1-16-7-8-22(35-27(40)20-10-19(18(3)38(5)6)11-21(12-20)28(29,30)31)13-23(16)36-26-9-17(2)37-39(26)25-14-24(32-4)33-15-34-25/h7-15,18,36H,1-6H3,(H,35,40)(H,32,33,34)
• InChIKey: IEPQCOSYYUCAFU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)ethyl]-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-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 68702675) is 3-[1-(dimethylamino)ethyl]-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-[1-(dimethylamino)ethyl]-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-[1-(dimethylamino)ethyl]-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(C(C)N(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1.

What is the InChIKey of 3-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is IEPQCOSYYUCAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O/c1-16-7-8-22(35-27(40)20-10-19(18(3)38(5)6)11-21(12-20)28(29,30)31)13-23(16)36-26-9-17(2)37-39(26)25-14-24(32-4)33-15-34-25/h7-15,18,36H,1-6H3,(H,35,40)(H,32,33,34).

What are the key properties of 3-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

3-[1-(dimethylamino)ethyl]-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 552.61 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(dimethylamino)ethyl]-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 68702675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).