2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C21H31FN6O3SSi — CID 66824287

IUPAC2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCCS(=O)(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C21H31FN6O3SSi/c1-5-32(29,30)27-13-21(12-22,14-27)28-11-17(10-25-28)19-18-6-7-26(20(18)24-15-23-19)16-31-8-9-33(2,3)4/h6-7,10-11,15H,5,8-9,12-14,16H2,1-4H3
InChIKeyCNUQFUUZUSCUDQ-UHFFFAOYSA-N
MW494.67 g/mol
LogP2.94
Rot. Bonds10

About 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 66824287) has the molecular formula C21H31FN6O3SSi and a molecular weight of 494.67 g/mol. Its IUPAC name is 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID66824287
Molecular FormulaC21H31FN6O3SSi
Molecular Weight494.67 g/mol
Exact Mass494.19
IUPAC Name2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCCS(=O)(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C21H31FN6O3SSi/c1-5-32(29,30)27-13-21(12-22,14-27)28-11-17(10-25-28)19-18-6-7-26(20(18)24-15-23-19)16-31-8-9-33(2,3)4/h6-7,10-11,15H,5,8-9,12-14,16H2,1-4H3
InChIKeyCNUQFUUZUSCUDQ-UHFFFAOYSA-N
XLogP2.94
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 66824287) is 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is CCS(=O)(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.
What is the InChIKey of 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is CNUQFUUZUSCUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O3SSi/c1-5-32(29,30)27-13-21(12-22,14-27)28-11-17(10-25-28)19-18-6-7-26(20(18)24-15-23-19)16-31-8-9-33(2,3)4/h6-7,10-11,15H,5,8-9,12-14,16H2,1-4H3.
What are the key properties of 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 494.67 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 66824287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).