2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone

C31H34F3N7O2 — CID 147558406

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 147558406) has the molecular formula C31H34F3N7O2 and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone
• PubChem CID: 147558406
• Molecular Formula: C31H34F3N7O2
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.27
• IUPAC Name: 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone
• SMILES: CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cnn(C)c5)ncn4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H34F3N7O2/c1-4-40-9-11-41(12-10-40)18-24-8-6-22(13-26(24)31(32,33)34)14-27(42)23-7-5-21(2)28(15-23)43-30-16-29(35-20-36-30)38-25-17-37-39(3)19-25/h5-8,13,15-17,19-20H,4,9-12,14,18H2,1-3H3,(H,35,36,38)
• InChIKey: FSDFRQGOPQZRTQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone?

The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone (CID 147558406) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone.

What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone?

The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cnn(C)c5)ncn4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone?

The InChIKey is FSDFRQGOPQZRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O2/c1-4-40-9-11-41(12-10-40)18-24-8-6-22(13-26(24)31(32,33)34)14-27(42)23-7-5-21(2)28(15-23)43-30-16-29(35-20-36-30)38-25-17-37-39(3)19-25/h5-8,13,15-17,19-20H,4,9-12,14,18H2,1-3H3,(H,35,36,38).

What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone?

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 593.65 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 147558406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).