2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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

C47H61F2N9O4S2Si2 — CID 158357649

IUPAC2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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
SMILESCCN(CC)CCSc1nc(-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/C26H36FN5OSSi.C21H25FN4O3SSi/c1-7-31(8-2)11-13-34-26-29-24(22-10-9-21(27)15-19(22)3)23-20(16-28)17-32(25(23)30-26)18-33-12-14-35(4,5)6;1-14-10-16(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/h9-10,15,17H,7-8,11-14,18H2,1-6H3;6-7,10,12H,8-9,13H2,1-5H3
InChIKeyGTBQJLVQGOOYFD-UHFFFAOYSA-N
MW974.37 g/mol
LogP10.30
Rot. Bonds19

About 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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

2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 158357649) has the molecular formula C47H61F2N9O4S2Si2 and a molecular weight of 974.37 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 Name2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 CID158357649
Molecular FormulaC47H61F2N9O4S2Si2
Molecular Weight974.37 g/mol
Exact Mass973.38
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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
SMILESCCN(CC)CCSc1nc(-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/C26H36FN5OSSi.C21H25FN4O3SSi/c1-7-31(8-2)11-13-34-26-29-24(22-10-9-21(27)15-19(22)3)23-20(16-28)17-32(25(23)30-26)18-33-12-14-35(4,5)6;1-14-10-16(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/h9-10,15,17H,7-8,11-14,18H2,1-6H3;6-7,10,12H,8-9,13H2,1-5H3
InChIKeyGTBQJLVQGOOYFD-UHFFFAOYSA-N
XLogP10.30
TPSA164.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.37
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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-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
4-(4-Fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 143538851
2-[2-(Diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 143538861
4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 161326696

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 158357649) is 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 CCN(CC)CCSc1nc(-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 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 GTBQJLVQGOOYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5OSSi.C21H25FN4O3SSi/c1-7-31(8-2)11-13-34-26-29-24(22-10-9-21(27)15-19(22)3)23-20(16-28)17-32(25(23)30-26)18-33-12-14-35(4,5)6;1-14-10-16(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/h9-10,15,17H,7-8,11-14,18H2,1-6H3;6-7,10,12H,8-9,13H2,1-5H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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?
2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 974.37 g/mol, XLogP of 10.30, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-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 158357649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).