2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C21H28ClN3O5SSi — CID 150833204

IUPAC2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(Cl)c(-c2nc(S(C)(=O)=O)nc3c2ccn3COCC[Si](C)(C)C)cc1OC
InChIInChI=1S/C21H28ClN3O5SSi/c1-28-17-11-15(16(22)12-18(17)29-2)19-14-7-8-25(13-30-9-10-32(4,5)6)20(14)24-21(23-19)31(3,26)27/h7-8,11-12H,9-10,13H2,1-6H3
InChIKeyKMKLIUFJHWCCDF-UHFFFAOYSA-N
MW498.08 g/mol
LogP4.48
Rot. Bonds9

About 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 150833204) has the molecular formula C21H28ClN3O5SSi and a molecular weight of 498.08 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID150833204
Molecular FormulaC21H28ClN3O5SSi
Molecular Weight498.08 g/mol
Exact Mass497.12
IUPAC Name2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(Cl)c(-c2nc(S(C)(=O)=O)nc3c2ccn3COCC[Si](C)(C)C)cc1OC
InChIInChI=1S/C21H28ClN3O5SSi/c1-28-17-11-15(16(22)12-18(17)29-2)19-14-7-8-25(13-30-9-10-32(4,5)6)20(14)24-21(23-19)31(3,26)27/h7-8,11-12H,9-10,13H2,1-6H3
InChIKeyKMKLIUFJHWCCDF-UHFFFAOYSA-N
XLogP4.48
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.08
LogP ≤ 54.48
H-Bond Donors ≤ 50
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 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2-methylsulfonylethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 154698165
2-[[6-chloro-4-(2,4,6-trichlorophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 101395266
2-[(2-chloro-4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 87223684
4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile
CID 101395267
N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 90096094
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 71258387
1-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]propan-1-one
CID 71258460
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739
methyl 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]sulfonylpropanoate
CID 166521495
methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate
CID 150074414
6-chloro-N-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 154698326
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrol-3-amine
CID 141450640

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 150833204) is 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is COc1cc(Cl)c(-c2nc(S(C)(=O)=O)nc3c2ccn3COCC[Si](C)(C)C)cc1OC.
What is the InChIKey of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is KMKLIUFJHWCCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O5SSi/c1-28-17-11-15(16(22)12-18(17)29-2)19-14-7-8-25(13-30-9-10-32(4,5)6)20(14)24-21(23-19)31(3,26)27/h7-8,11-12H,9-10,13H2,1-6H3.
What are the key properties of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 498.08 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 150833204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).