N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide

C27H31ClF2N4O5SSi — CID 150076675

IUPACN-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCOCCOc1nc(Cl)nc2c1c(-c1ccc(NS(=O)(=O)c3cc(F)ccc3F)cc1)cn2COCC[Si](C)(C)C
InChIInChI=1S/C27H31ClF2N4O5SSi/c1-37-11-12-39-26-24-21(16-34(25(24)31-27(28)32-26)17-38-13-14-41(2,3)4)18-5-8-20(9-6-18)33-40(35,36)23-15-19(29)7-10-22(23)30/h5-10,15-16,33H,11-14,17H2,1-4H3
InChIKeyDQKJDAVTKOJCFG-UHFFFAOYSA-N
MW625.17 g/mol
LogP6.17
Rot. Bonds13

About N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide

N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 150076675) has the molecular formula C27H31ClF2N4O5SSi and a molecular weight of 625.17 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID150076675
Molecular FormulaC27H31ClF2N4O5SSi
Molecular Weight625.17 g/mol
Exact Mass624.14
IUPAC NameN-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCOCCOc1nc(Cl)nc2c1c(-c1ccc(NS(=O)(=O)c3cc(F)ccc3F)cc1)cn2COCC[Si](C)(C)C
InChIInChI=1S/C27H31ClF2N4O5SSi/c1-37-11-12-39-26-24-21(16-34(25(24)31-27(28)32-26)17-38-13-14-41(2,3)4)18-5-8-20(9-6-18)33-40(35,36)23-15-19(29)7-10-22(23)30/h5-10,15-16,33H,11-14,17H2,1-4H3
InChIKeyDQKJDAVTKOJCFG-UHFFFAOYSA-N
XLogP6.17
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.17
LogP ≤ 56.17
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'}

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Related Compounds

4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide
CID 86726454
N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
CID 86268177
2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 86679634
3-[[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 166600427
2,5-difluoro-N-[4-(hydroxymethyl)phenyl]benzenesulfonamide
CID 64792667
N-(4-chlorophenyl)-5-fluoro-2-methoxybenzenesulfonamide
CID 41446937
3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
CID 123375313
N-(2-chloropyrimidin-5-yl)-2-fluoro-5-methoxybenzenesulfonamide
CID 134589497
5-chloro-N-[4-[4-[3-(dimethylamino)propoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580925
N-[4-(diethylamino)phenyl]-2,5-difluorobenzenesulfonamide
CID 9234931
3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide
CID 166626705
2-chloro-5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 133061792

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide (CID 150076675) is N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide is COCCOc1nc(Cl)nc2c1c(-c1ccc(NS(=O)(=O)c3cc(F)ccc3F)cc1)cn2COCC[Si](C)(C)C.
What is the InChIKey of N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is DQKJDAVTKOJCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N4O5SSi/c1-37-11-12-39-26-24-21(16-34(25(24)31-27(28)32-26)17-38-13-14-41(2,3)4)18-5-8-20(9-6-18)33-40(35,36)23-15-19(29)7-10-22(23)30/h5-10,15-16,33H,11-14,17H2,1-4H3.
What are the key properties of N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 625.17 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(2-methoxyethoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 150076675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).