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

C20H29N5OSSi — CID 174145335

IUPAC2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile
SMILESCCCC(C#N)C1SC=CN1c1ncnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C20H29N5OSSi/c1-5-6-16(13-21)20-25(9-11-27-20)19-17-7-8-24(18(17)22-14-23-19)15-26-10-12-28(2,3)4/h7-9,11,14,16,20H,5-6,10,12,15H2,1-4H3
InChIKeyVUBAEROLQVLEOI-UHFFFAOYSA-N
MW415.64 g/mol
LogP5.03
Rot. Bonds9

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

2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile (PubChem CID 174145335) has the molecular formula C20H29N5OSSi and a molecular weight of 415.64 g/mol. Its IUPAC name is 2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile.

Molecular Properties

Compound Name2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile
PubChem CID174145335
Molecular FormulaC20H29N5OSSi
Molecular Weight415.64 g/mol
Exact Mass415.19
IUPAC Name2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile
SMILESCCCC(C#N)C1SC=CN1c1ncnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C20H29N5OSSi/c1-5-6-16(13-21)20-25(9-11-27-20)19-17-7-8-24(18(17)22-14-23-19)15-26-10-12-28(2,3)4/h7-9,11,14,16,20H,5-6,10,12,15H2,1-4H3
InChIKeyVUBAEROLQVLEOI-UHFFFAOYSA-N
XLogP5.03
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile?
The IUPAC name of 2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile (CID 174145335) is 2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile.
What is the SMILES notation for 2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile?
The canonical SMILES for 2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile is CCCC(C#N)C1SC=CN1c1ncnc2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of 2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile?
The InChIKey is VUBAEROLQVLEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OSSi/c1-5-6-16(13-21)20-25(9-11-27-20)19-17-7-8-24(18(17)22-14-23-19)15-26-10-12-28(2,3)4/h7-9,11,14,16,20H,5-6,10,12,15H2,1-4H3.
What are the key properties of 2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile?
2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile has a molecular weight of 415.64 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2H-1,3-thiazol-2-yl]pentanenitrile is sourced from PubChem (CID 174145335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).