phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate

C25H25FN4O3S3 — CID 24899742

IUPACphenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate
SMILESCS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=S)Sc5ccccc5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C25H25FN4O3S3/c1-36(31,32)19-7-8-22(21(26)15-19)30-14-11-20-23(30)27-16-28-24(20)33-17-9-12-29(13-10-17)25(34)35-18-5-3-2-4-6-18/h2-8,15-17H,9-14H2,1H3
InChIKeyMYRKKFMBHGLXIA-UHFFFAOYSA-N
MW544.70 g/mol
LogP4.63
Rot. Bonds5

About phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate

phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate (PubChem CID 24899742) has the molecular formula C25H25FN4O3S3 and a molecular weight of 544.70 g/mol. Its IUPAC name is phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate.

Molecular Properties

Compound Namephenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate
PubChem CID24899742
Molecular FormulaC25H25FN4O3S3
Molecular Weight544.70 g/mol
Exact Mass544.11
IUPAC Namephenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate
SMILESCS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=S)Sc5ccccc5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C25H25FN4O3S3/c1-36(31,32)19-7-8-22(21(26)15-19)30-14-11-20-23(30)27-16-28-24(20)33-17-9-12-29(13-10-17)25(34)35-18-5-3-2-4-6-18/h2-8,15-17H,9-14H2,1H3
InChIKeyMYRKKFMBHGLXIA-UHFFFAOYSA-N
XLogP4.63
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate?
The IUPAC name of phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate (CID 24899742) is phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate.
What is the SMILES notation for phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate?
The canonical SMILES for phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate is CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=S)Sc5ccccc5)CC4)ncnc32)c(F)c1.
What is the InChIKey of phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate?
The InChIKey is MYRKKFMBHGLXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S3/c1-36(31,32)19-7-8-22(21(26)15-19)30-14-11-20-23(30)27-16-28-24(20)33-17-9-12-29(13-10-17)25(34)35-18-5-3-2-4-6-18/h2-8,15-17H,9-14H2,1H3.
What are the key properties of phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate?
phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate has a molecular weight of 544.70 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate is sourced from PubChem (CID 24899742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).