2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane

C25H25ClF3N3OSSi — CID 164881340

IUPAC2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(Sc2ccc(Cl)cc2)c2nc(-c3ccccc3C(F)(F)F)ncc21
InChIInChI=1S/C25H25ClF3N3OSSi/c1-35(2,3)13-12-33-16-32-15-22(34-18-10-8-17(26)9-11-18)23-21(32)14-30-24(31-23)19-6-4-5-7-20(19)25(27,28)29/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyNISXLUXTHVLNCY-UHFFFAOYSA-N
MW536.10 g/mol
LogP8.23
Rot. Bonds8

About 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane

2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 164881340) has the molecular formula C25H25ClF3N3OSSi and a molecular weight of 536.10 g/mol. Its IUPAC name is 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane
PubChem CID164881340
Molecular FormulaC25H25ClF3N3OSSi
Molecular Weight536.10 g/mol
Exact Mass535.11
IUPAC Name2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(Sc2ccc(Cl)cc2)c2nc(-c3ccccc3C(F)(F)F)ncc21
InChIInChI=1S/C25H25ClF3N3OSSi/c1-35(2,3)13-12-33-16-32-15-22(34-18-10-8-17(26)9-11-18)23-21(32)14-30-24(31-23)19-6-4-5-7-20(19)25(27,28)29/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyNISXLUXTHVLNCY-UHFFFAOYSA-N
XLogP8.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[[7-bromo-2-(2-fluoro-3-pyridinyl)pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane
CID 164881021
trimethyl-[2-[[5-[2-(trifluoromethyl)phenyl]indazol-1-yl]methoxy]ethyl]silane
CID 69472978
trimethyl-[2-[[2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl]silane
CID 164880991
trimethyl-[2-[(3-phenylpyrrolo[3,2-b]pyridin-1-yl)methoxy]ethyl]silane
CID 170762612
2-[[4-bromo-2-(2-chlorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 86688618
2-[[2-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 162566497
5-methyl-2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722143
trimethyl-[2-[[2-(trifluoromethyl)phenoxy]methoxy]ethyl]silane
CID 177342967
2-[[6-chloro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 157374933
2-[[3-(2-bromophenyl)-4-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 141369945
trimethyl-[2-[[2-(trifluoromethyl)pyrrol-1-yl]methoxy]ethyl]silane
CID 175156101
2-[[2-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 71240810

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane (CID 164881340) is 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(Sc2ccc(Cl)cc2)c2nc(-c3ccccc3C(F)(F)F)ncc21.
What is the InChIKey of 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is NISXLUXTHVLNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3OSSi/c1-35(2,3)13-12-33-16-32-15-22(34-18-10-8-17(26)9-11-18)23-21(32)14-30-24(31-23)19-6-4-5-7-20(19)25(27,28)29/h4-11,14-15H,12-13,16H2,1-3H3.
What are the key properties of 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane?
2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 536.10 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 164881340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).