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

C30H31F3N8O — CID 68693186

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

3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 68693186) has the molecular formula C30H31F3N8O and a molecular weight of 576.63 g/mol. Its IUPAC name is 3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 68693186
• Molecular Formula: C30H31F3N8O
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.26
• IUPAC Name: 3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cncnc5)n4)c3)ccc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H31F3N8O/c1-3-40-10-12-41(13-11-40)18-22-14-21(5-7-25(22)30(31,32)33)28(42)37-24-6-4-20(2)27(15-24)39-29-36-9-8-26(38-29)23-16-34-19-35-17-23/h4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,37,42)(H,36,38,39)
• InChIKey: ZFEIUTVIWGCVPJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide (CID 68693186) is 3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide is CCN1CCN(Cc2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cncnc5)n4)c3)ccc2C(F)(F)F)CC1.

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

The InChIKey is ZFEIUTVIWGCVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O/c1-3-40-10-12-41(13-11-40)18-22-14-21(5-7-25(22)30(31,32)33)28(42)37-24-6-4-20(2)27(15-24)39-29-36-9-8-26(38-29)23-16-34-19-35-17-23/h4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,37,42)(H,36,38,39).

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

3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 576.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 68693186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).