5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile

C21H30N6OSSi — CID 57477648

IUPAC5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile
SMILESCSCCC(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C21H30N6OSSi/c1-29-11-7-18(5-8-22)27-14-17(13-25-27)20-19-6-9-26(21(19)24-15-23-20)16-28-10-12-30(2,3)4/h6,9,13-15,18H,5,7,10-12,16H2,1-4H3
InChIKeyAFVXNSDTVARYSX-UHFFFAOYSA-N
MW442.67 g/mol
LogP4.81
Rot. Bonds11

About 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile

5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile (PubChem CID 57477648) has the molecular formula C21H30N6OSSi and a molecular weight of 442.67 g/mol. Its IUPAC name is 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile
PubChem CID57477648
Molecular FormulaC21H30N6OSSi
Molecular Weight442.67 g/mol
Exact Mass442.20
IUPAC Name5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile
SMILESCSCCC(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C21H30N6OSSi/c1-29-11-7-18(5-8-22)27-14-17(13-25-27)20-19-6-9-26(21(19)24-15-23-20)16-28-10-12-30(2,3)4/h6,9,13-15,18H,5,7,10-12,16H2,1-4H3
InChIKeyAFVXNSDTVARYSX-UHFFFAOYSA-N
XLogP4.81
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.81
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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Related Compounds

3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanedinitrile;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedinitrile
CID 87387711
4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 57477649
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 67957320
2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
CID 161133145
2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 66820913
2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142797344
ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate
CID 58180959
2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile
CID 68775135
pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 158300617
3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 173109935
3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66821637
3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 59589079

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile?
The IUPAC name of 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile (CID 57477648) is 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile.
What is the SMILES notation for 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile?
The canonical SMILES for 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile is CSCCC(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.
What is the InChIKey of 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile?
The InChIKey is AFVXNSDTVARYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OSSi/c1-29-11-7-18(5-8-22)27-14-17(13-25-27)20-19-6-9-26(21(19)24-15-23-20)16-28-10-12-30(2,3)4/h6,9,13-15,18H,5,7,10-12,16H2,1-4H3.
What are the key properties of 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile?
5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile has a molecular weight of 442.67 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile is sourced from PubChem (CID 57477648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).