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

C20H27N5OSSi — CID 57477631

IUPAC(2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile
SMILESCCC[C@H](C#N)c1ncc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)s1
InChIInChI=1S/C20H27N5OSSi/c1-5-6-15(11-21)20-22-12-17(27-20)18-16-7-8-25(19(16)24-13-23-18)14-26-9-10-28(2,3)4/h7-8,12-13,15H,5-6,9-10,14H2,1-4H3/t15-/m1/s1
InChIKeyWBSPHZXHYYIFPM-OAHLLOKOSA-N
MW413.62 g/mol
LogP5.27
Rot. Bonds9

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

(2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile (PubChem CID 57477631) has the molecular formula C20H27N5OSSi and a molecular weight of 413.62 g/mol. Its IUPAC name is (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile.

Molecular Properties

Compound Name(2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile
PubChem CID57477631
Molecular FormulaC20H27N5OSSi
Molecular Weight413.62 g/mol
Exact Mass413.17
IUPAC Name(2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile
SMILESCCC[C@H](C#N)c1ncc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)s1
InChIInChI=1S/C20H27N5OSSi/c1-5-6-15(11-21)20-22-12-17(27-20)18-16-7-8-25(19(16)24-13-23-18)14-26-9-10-28(2,3)4/h7-8,12-13,15H,5-6,9-10,14H2,1-4H3/t15-/m1/s1
InChIKeyWBSPHZXHYYIFPM-OAHLLOKOSA-N
XLogP5.27
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.62
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile?
The IUPAC name of (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile (CID 57477631) is (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile.
What is the SMILES notation for (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile?
The canonical SMILES for (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile is CCC[C@H](C#N)c1ncc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)s1.
What is the InChIKey of (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile?
The InChIKey is WBSPHZXHYYIFPM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N5OSSi/c1-5-6-15(11-21)20-22-12-17(27-20)18-16-7-8-25(19(16)24-13-23-18)14-26-9-10-28(2,3)4/h7-8,12-13,15H,5-6,9-10,14H2,1-4H3/t15-/m1/s1.
What are the key properties of (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile?
(2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile has a molecular weight of 413.62 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile is sourced from PubChem (CID 57477631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).