2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone

C28H31FN6OS — CID 53239825

IUPAC2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(Cc2c(C)nc3nc(SCC(=O)N4CCN(Cc5ccc(F)cc5)CC4)nn3c2C)cc1
InChIInChI=1S/C28H31FN6OS/c1-19-4-6-22(7-5-19)16-25-20(2)30-27-31-28(32-35(27)21(25)3)37-18-26(36)34-14-12-33(13-15-34)17-23-8-10-24(29)11-9-23/h4-11H,12-18H2,1-3H3
InChIKeyKUQAFVLHTCESIW-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.22
Rot. Bonds7

About 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 53239825) has the molecular formula C28H31FN6OS and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID53239825
Molecular FormulaC28H31FN6OS
Molecular Weight518.66 g/mol
Exact Mass518.23
IUPAC Name2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(Cc2c(C)nc3nc(SCC(=O)N4CCN(Cc5ccc(F)cc5)CC4)nn3c2C)cc1
InChIInChI=1S/C28H31FN6OS/c1-19-4-6-22(7-5-19)16-25-20(2)30-27-31-28(32-35(27)21(25)3)37-18-26(36)34-14-12-33(13-15-34)17-23-8-10-24(29)11-9-23/h4-11H,12-18H2,1-3H3
InChIKeyKUQAFVLHTCESIW-UHFFFAOYSA-N
XLogP4.22
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 53239825) is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone is Cc1ccc(Cc2c(C)nc3nc(SCC(=O)N4CCN(Cc5ccc(F)cc5)CC4)nn3c2C)cc1.
What is the InChIKey of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is KUQAFVLHTCESIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6OS/c1-19-4-6-22(7-5-19)16-25-20(2)30-27-31-28(32-35(27)21(25)3)37-18-26(36)34-14-12-33(13-15-34)17-23-8-10-24(29)11-9-23/h4-11H,12-18H2,1-3H3.
What are the key properties of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 518.66 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53239825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).