1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

C28H36ClF3N6O2S — CID 5114773

About 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 5114773) has the molecular formula C28H36ClF3N6O2S and a molecular weight of 613.15 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 5114773
• Molecular Formula: C28H36ClF3N6O2S
• Molecular Weight: 613.15 g/mol
• Exact Mass: 612.23
• IUPAC Name: 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)CCN1C(=O)CC(C)(C)C
• InChI: InChI=1S/C28H36ClF3N6O2S/c1-19-17-37(12-13-38(19)24(39)16-27(2,3)4)23-15-22(29)33-26(34-23)41-18-25(40)36-10-8-35(9-11-36)21-7-5-6-20(14-21)28(30,31)32/h5-7,14-15,19H,8-13,16-18H2,1-4H3
• InChIKey: GWUCHCAZLCBAOV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 72.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.15
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (CID 5114773) is 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)CCN1C(=O)CC(C)(C)C.

What is the InChIKey of 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?

The InChIKey is GWUCHCAZLCBAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClF3N6O2S/c1-19-17-37(12-13-38(19)24(39)16-27(2,3)4)23-15-22(29)33-26(34-23)41-18-25(40)36-10-8-35(9-11-36)21-7-5-6-20(14-21)28(30,31)32/h5-7,14-15,19H,8-13,16-18H2,1-4H3.

What are the key properties of 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?

1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 613.15 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 5114773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).