4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

C29H30ClF3N8O — CID 23145996

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 23145996) has the molecular formula C29H30ClF3N8O and a molecular weight of 599.06 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
• PubChem CID: 23145996
• Molecular Formula: C29H30ClF3N8O
• Molecular Weight: 599.06 g/mol
• Exact Mass: 598.22
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cncnc2)ncn1.Cl
• InChI: InChI=1S/C29H29F3N8O.ClH/c1-19-3-6-23(12-25(19)38-27-13-26(35-18-36-27)22-14-33-17-34-15-22)37-28(41)20-4-5-21(24(11-20)29(30,31)32)16-40-9-7-39(2)8-10-40;/h3-6,11-15,17-18H,7-10,16H2,1-2H3,(H,37,41)(H,35,36,38);1H
• InChIKey: AYWQFGDUWHTACA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.06
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 23145996) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cncnc2)ncn1.Cl.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The InChIKey is AYWQFGDUWHTACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O.ClH/c1-19-3-6-23(12-25(19)38-27-13-26(35-18-36-27)22-14-33-17-34-15-22)37-28(41)20-4-5-21(24(11-20)29(30,31)32)16-40-9-7-39(2)8-10-40;/h3-6,11-15,17-18H,7-10,16H2,1-2H3,(H,37,41)(H,35,36,38);1H.

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 599.06 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 23145996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).