4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C34H43ClN8O2S2Si2 — CID 160634342

IUPAC4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(Cl)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C20H24N4OSSi.C14H19ClN4OSSi/c1-26-20-22-18(15-8-6-5-7-9-15)17-16(12-21)13-24(19(17)23-20)14-25-10-11-27(2,3)4;1-21-14-17-12(15)11-10(7-16)8-19(13(11)18-14)9-20-5-6-22(2,3)4/h5-9,13H,10-11,14H2,1-4H3;8H,5-6,9H2,1-4H3
InChIKeyRIIODLALVXYQOJ-UHFFFAOYSA-N
MW751.53 g/mol
LogP8.99
Rot. Bonds13

About 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 160634342) has the molecular formula C34H43ClN8O2S2Si2 and a molecular weight of 751.53 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID160634342
Molecular FormulaC34H43ClN8O2S2Si2
Molecular Weight751.53 g/mol
Exact Mass750.22
IUPAC Name4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(Cl)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C20H24N4OSSi.C14H19ClN4OSSi/c1-26-20-22-18(15-8-6-5-7-9-15)17-16(12-21)13-24(19(17)23-20)14-25-10-11-27(2,3)4;1-21-14-17-12(15)11-10(7-16)8-19(13(11)18-14)9-20-5-6-22(2,3)4/h5-9,13H,10-11,14H2,1-4H3;8H,5-6,9H2,1-4H3
InChIKeyRIIODLALVXYQOJ-UHFFFAOYSA-N
XLogP8.99
TPSA127.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.53
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-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
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
CID 163666478
CID 163666478
4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749470
2-methylsulfanyl-4-phenyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749510
2,4-dichloro-5-(pyridin-2-yl)-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine
CID 86679650
3-(4-chloro-6-methyl-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 86706946
3-(4-chloro-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 86706951
6-Chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 123191756
6-chloro-4-(4-methylpyridin-2-yl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 123555619

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 160634342) is 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(Cl)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is RIIODLALVXYQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OSSi.C14H19ClN4OSSi/c1-26-20-22-18(15-8-6-5-7-9-15)17-16(12-21)13-24(19(17)23-20)14-25-10-11-27(2,3)4;1-21-14-17-12(15)11-10(7-16)8-19(13(11)18-14)9-20-5-6-22(2,3)4/h5-9,13H,10-11,14H2,1-4H3;8H,5-6,9H2,1-4H3.
What are the key properties of 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 751.53 g/mol, XLogP of 8.99, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;2-methylsulfanyl-4-phenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160634342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).