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

C38H42F6N6OS2Si — CID 161326696

IUPAC4-(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
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)c[nH]c2n1.CSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C22H28F3N3OSSi.C16H14F3N3S/c1-14-7-8-16(15(2)11-14)19-18-17(22(23,24)25)12-28(13-29-9-10-31(4,5)6)20(18)27-21(26-19)30-3;1-8-4-5-10(9(2)6-8)13-12-11(16(17,18)19)7-20-14(12)22-15(21-13)23-3/h7-8,11-12H,9-10,13H2,1-6H3;4-7H,1-3H3,(H,20,21,22)
InChIKeyVKWGBBVXWWPTNC-UHFFFAOYSA-N
MW805.00 g/mol
LogP11.75
Rot. Bonds9

About 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

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 (PubChem CID 161326696) has the molecular formula C38H42F6N6OS2Si and a molecular weight of 805.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID161326696
Molecular FormulaC38H42F6N6OS2Si
Molecular Weight805.00 g/mol
Exact Mass804.25
IUPAC Name4-(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
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)c[nH]c2n1.CSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C22H28F3N3OSSi.C16H14F3N3S/c1-14-7-8-16(15(2)11-14)19-18-17(22(23,24)25)12-28(13-29-9-10-31(4,5)6)20(18)27-21(26-19)30-3;1-8-4-5-10(9(2)6-8)13-12-11(16(17,18)19)7-20-14(12)22-15(21-13)23-3/h7-8,11-12H,9-10,13H2,1-6H3;4-7H,1-3H3,(H,20,21,22)
InChIKeyVKWGBBVXWWPTNC-UHFFFAOYSA-N
XLogP11.75
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 24875574
4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-5-trifluoromethyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749451
Trimethyl-[2-[[3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 162491540
4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749470
4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749475
4-(2,4-dimethyl-phenyl)-5-methyl-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749486
4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 157108952
4-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[[4-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 157220845
4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 157261345
2-[[5-Bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 158340701
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)c[nH]c2n1.CSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)cn(COCC[Si](C)(C)C)c2n1.
What is the InChIKey of 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?
The InChIKey is VKWGBBVXWWPTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3OSSi.C16H14F3N3S/c1-14-7-8-16(15(2)11-14)19-18-17(22(23,24)25)12-28(13-29-9-10-31(4,5)6)20(18)27-21(26-19)30-3;1-8-4-5-10(9(2)6-8)13-12-11(16(17,18)19)7-20-14(12)22-15(21-13)23-3/h7-8,11-12H,9-10,13H2,1-6H3;4-7H,1-3H3,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 805.00 g/mol, XLogP of 11.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161326696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).