4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

C30H32ClF3N8O2 — CID 23145911

About 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 23145911) has the molecular formula C30H32ClF3N8O2 and a molecular weight of 629.09 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
• PubChem CID: 23145911
• Molecular Formula: C30H32ClF3N8O2
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.23
• IUPAC Name: 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
• InChI: InChI=1S/C30H31F3N8O2.ClH/c1-20-2-5-24(15-27(20)39-29-36-7-6-26(38-29)23-16-34-19-35-17-23)37-28(43)21-3-4-22(25(14-21)30(31,32)33)18-41-10-8-40(9-11-41)12-13-42;/h2-7,14-17,19,42H,8-13,18H2,1H3,(H,37,43)(H,36,38,39);1H
• InChIKey: UGXUMXIDOFWOFW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.09
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The IUPAC name of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 23145911) is 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

What is the SMILES notation for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The canonical SMILES for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl.

What is the InChIKey of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The InChIKey is UGXUMXIDOFWOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O2.ClH/c1-20-2-5-24(15-27(20)39-29-36-7-6-26(38-29)23-16-34-19-35-17-23)37-28(43)21-3-4-22(25(14-21)30(31,32)33)18-41-10-8-40(9-11-41)12-13-42;/h2-7,14-17,19,42H,8-13,18H2,1H3,(H,37,43)(H,36,38,39);1H.

What are the key properties of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 629.09 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 23145911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).