5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile

C26H32FN7OSSi — CID 66820856

IUPAC5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccn(C(CF)C4CCN(c5scnc5C#N)C4)c3)ncnc21
InChIInChI=1S/C26H32FN7OSSi/c1-37(2,3)11-10-35-18-34-9-6-21-24(29-16-30-25(21)34)20-5-7-32(15-20)23(12-27)19-4-8-33(14-19)26-22(13-28)31-17-36-26/h5-7,9,15-17,19,23H,4,8,10-12,14,18H2,1-3H3
InChIKeyMGKWTQAKSBFTBD-UHFFFAOYSA-N
MW537.74 g/mol
LogP5.58
Rot. Bonds10

About 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile

5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 66820856) has the molecular formula C26H32FN7OSSi and a molecular weight of 537.74 g/mol. Its IUPAC name is 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
PubChem CID66820856
Molecular FormulaC26H32FN7OSSi
Molecular Weight537.74 g/mol
Exact Mass537.21
IUPAC Name5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccn(C(CF)C4CCN(c5scnc5C#N)C4)c3)ncnc21
InChIInChI=1S/C26H32FN7OSSi/c1-37(2,3)11-10-35-18-34-9-6-21-24(29-16-30-25(21)34)20-5-7-32(15-20)23(12-27)19-4-8-33(14-19)26-22(13-28)31-17-36-26/h5-7,9,15-17,19,23H,4,8,10-12,14,18H2,1-3H3
InChIKeyMGKWTQAKSBFTBD-UHFFFAOYSA-N
XLogP5.58
TPSA84.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile (CID 66820856) is 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3ccn(C(CF)C4CCN(c5scnc5C#N)C4)c3)ncnc21.
What is the InChIKey of 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?
The InChIKey is MGKWTQAKSBFTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7OSSi/c1-37(2,3)11-10-35-18-34-9-6-21-24(29-16-30-25(21)34)20-5-7-32(15-20)23(12-27)19-4-8-33(14-19)26-22(13-28)31-17-36-26/h5-7,9,15-17,19,23H,4,8,10-12,14,18H2,1-3H3.
What are the key properties of 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?
5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 537.74 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-fluoro-1-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 66820856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).