4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

Base Information

• Chemical Name: 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
• CAS No.: 887650-05-7
• Molecular Formula: C30H31F3N8O
• Molecular Weight: 576.62
• ChEMBL ID: CHEMBL206034
• Mol file: 887650-05-7.mol

Synonyms:4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;CHEMBL536073;SCHEMBL677506;CHEMBL206034;ZGBAJMQHJDFTQJ-XMMPIXPASA-N;BDBM50208747;(R)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide hydrochloride

Chemical Property of 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

Chemical Property:

• PSA: 99.17000
• Density: 1.369 g/cm³
• LogP: 5.47650
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility.: DMSO, Methanol
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 576.25729213
• Heavy Atom Count: 42
• Complexity: 872

Purity/Quality:

98%,99%, ^*data from raw suppliers

Bafetinib ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCC(C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5
• Isomeric SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@H](C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5