4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C42H50F2N8O4S2Si2 — CID 158651270

IUPAC4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1c(C#N)cn2COCC[Si](C)(C)C
InChIInChI=1S/C21H25FN4O3SSi.C21H25FN4OSSi/c1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-29-8-9-31(3,4)5)20(18)25-21(24-19)30(2,27)28;1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-27-8-9-29(3,4)5)20(18)25-21(24-19)28-2/h6-7,10,12H,8-9,13H2,1-5H3;6-7,10,12H,8-9,13H2,1-5H3
InChIKeyIBOYDFGHUPYODP-UHFFFAOYSA-N
MW889.22 g/mol
LogP9.59
Rot. Bonds14

About 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 158651270) has the molecular formula C42H50F2N8O4S2Si2 and a molecular weight of 889.22 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID158651270
Molecular FormulaC42H50F2N8O4S2Si2
Molecular Weight889.22 g/mol
Exact Mass888.29
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1c(C#N)cn2COCC[Si](C)(C)C
InChIInChI=1S/C21H25FN4O3SSi.C21H25FN4OSSi/c1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-29-8-9-31(3,4)5)20(18)25-21(24-19)30(2,27)28;1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-27-8-9-29(3,4)5)20(18)25-21(24-19)28-2/h6-7,10,12H,8-9,13H2,1-5H3;6-7,10,12H,8-9,13H2,1-5H3
InChIKeyIBOYDFGHUPYODP-UHFFFAOYSA-N
XLogP9.59
TPSA161.60 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.22
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-(4-Fluoro-2-methyl-phenyl)-2-methanesulfonyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749466
4-(4-Fluoro-2-methylphenyl)-2-(2-oxoethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749469
2-(2-Diethylamino-ethylsulfanyl)-4-(4-fluoro-2-methyl-phenyl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749479
4-(4-Fluoro-2-methyl-phenyl)-2-(2-morpholin-4-yl-ethylsulfanyl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749502
(2-methyl-4-fluoro-phenyl]-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749505
4-(4-Fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749513
4-(4-Fluoro-2-methylphenyl)-2-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749516
4-(4-Fluoro-2-methyl-phenyl)-2-(4-methyl-piperazin-1-yl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749517
2-[[4-(4-Fluoro-2-methylphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 140144606
4-(4-Fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfonyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 140144607
2-[2-(Diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 143538861
Trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 159986645

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 158651270) is 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1c(C#N)cn2COCC[Si](C)(C)C.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is IBOYDFGHUPYODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3SSi.C21H25FN4OSSi/c1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-29-8-9-31(3,4)5)20(18)25-21(24-19)30(2,27)28;1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-27-8-9-29(3,4)5)20(18)25-21(24-19)28-2/h6-7,10,12H,8-9,13H2,1-5H3;6-7,10,12H,8-9,13H2,1-5H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 889.22 g/mol, XLogP of 9.59, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158651270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).