2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C34H49ClN6O2S2Si2 — CID 159395997

IUPAC2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1nc(-c2ccc(C)cc2C)c2ccn(COCC[Si](C)(C)C)c2n1.CSc1nc(Cl)c2ccn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C21H29N3OSSi.C13H20ClN3OSSi/c1-15-7-8-17(16(2)13-15)19-18-9-10-24(14-25-11-12-27(4,5)6)20(18)23-21(22-19)26-3;1-19-13-15-11(14)10-5-6-17(12(10)16-13)9-18-7-8-20(2,3)4/h7-10,13H,11-12,14H2,1-6H3;5-6H,7-9H2,1-4H3
InChIKeyLMSLIKFIDQMHKW-UHFFFAOYSA-N
MW729.57 g/mol
LogP9.87
Rot. Bonds13

About 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 159395997) has the molecular formula C34H49ClN6O2S2Si2 and a molecular weight of 729.57 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID159395997
Molecular FormulaC34H49ClN6O2S2Si2
Molecular Weight729.57 g/mol
Exact Mass728.26
IUPAC Name2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1nc(-c2ccc(C)cc2C)c2ccn(COCC[Si](C)(C)C)c2n1.CSc1nc(Cl)c2ccn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C21H29N3OSSi.C13H20ClN3OSSi/c1-15-7-8-17(16(2)13-15)19-18-9-10-24(14-25-11-12-27(4,5)6)20(18)23-21(22-19)26-3;1-19-13-15-11(14)10-5-6-17(12(10)16-13)9-18-7-8-20(2,3)4/h7-10,13H,11-12,14H2,1-6H3;5-6H,7-9H2,1-4H3
InChIKeyLMSLIKFIDQMHKW-UHFFFAOYSA-N
XLogP9.87
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.57
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-5-trifluoromethyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749451
2-[[4-Chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 142410427
2-[[4-Chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 142533724
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
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
2-[[4-Chloro-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 165156359
2-[[4-Chloro-3-(3-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 165156602
2-[[2-Chloro-3-[7-chloro-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 174277449
4-Chloro-2-(pyridin-3-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrrolo[2,3-b]pyridine
CID 21081676
4-(2,4-Dimethyl-phenyl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749446
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 159395997) is 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is CSc1nc(-c2ccc(C)cc2C)c2ccn(COCC[Si](C)(C)C)c2n1.CSc1nc(Cl)c2ccn(COCC[Si](C)(C)C)c2n1.
What is the InChIKey of 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LMSLIKFIDQMHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OSSi.C13H20ClN3OSSi/c1-15-7-8-17(16(2)13-15)19-18-9-10-24(14-25-11-12-27(4,5)6)20(18)23-21(22-19)26-3;1-19-13-15-11(14)10-5-6-17(12(10)16-13)9-18-7-8-20(2,3)4/h7-10,13H,11-12,14H2,1-6H3;5-6H,7-9H2,1-4H3.
What are the key properties of 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 729.57 g/mol, XLogP of 9.87, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 159395997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).