1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one

C33H35F3N6O — CID 143071112

About 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one (PubChem CID 143071112) has the molecular formula C33H35F3N6O and a molecular weight of 588.68 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one
• PubChem CID: 143071112
• Molecular Formula: C33H35F3N6O
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.28
• IUPAC Name: 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one
• SMILES: Cc1ccc(C(C)CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ncn1
• InChI: InChI=1S/C33H35F3N6O/c1-22-6-7-24(17-29(22)40-32-18-30(38-21-39-32)26-5-4-10-37-19-26)23(2)15-31(43)25-8-9-27(28(16-25)33(34,35)36)20-42-13-11-41(3)12-14-42/h4-10,16-19,21,23H,11-15,20H2,1-3H3,(H,38,39,40)
• InChIKey: YYAOABRVUWQAEW-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one?

The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one (CID 143071112) is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one.

What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one?

The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one is Cc1ccc(C(C)CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ncn1.

What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one?

The InChIKey is YYAOABRVUWQAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O/c1-22-6-7-24(17-29(22)40-32-18-30(38-21-39-32)26-5-4-10-37-19-26)23(2)15-31(43)25-8-9-27(28(16-25)33(34,35)36)20-42-13-11-41(3)12-14-42/h4-10,16-19,21,23H,11-15,20H2,1-3H3,(H,38,39,40).

What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one?

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one has a molecular weight of 588.68 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(6-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]butan-1-one is sourced from PubChem (CID 143071112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).