3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid

C25H28N6O3Si — CID 66597845

IUPAC3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid
SMILESCc1nc(-c2cnn(C(CC#N)c3cccc(C(=O)O)c3)c2)c2ccn(OCC[Si](C)(C)C)c2n1
InChIInChI=1S/C25H28N6O3Si/c1-17-28-23(21-9-11-31(24(21)29-17)34-12-13-35(2,3)4)20-15-27-30(16-20)22(8-10-26)18-6-5-7-19(14-18)25(32)33/h5-7,9,11,14-16,22H,8,12-13H2,1-4H3,(H,32,33)
InChIKeyHSGRYYIBCCZSNI-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.57
Rot. Bonds9

About 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid

3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid (PubChem CID 66597845) has the molecular formula C25H28N6O3Si and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid
PubChem CID66597845
Molecular FormulaC25H28N6O3Si
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid
SMILESCc1nc(-c2cnn(C(CC#N)c3cccc(C(=O)O)c3)c2)c2ccn(OCC[Si](C)(C)C)c2n1
InChIInChI=1S/C25H28N6O3Si/c1-17-28-23(21-9-11-31(24(21)29-17)34-12-13-35(2,3)4)20-15-27-30(16-20)22(8-10-26)18-6-5-7-19(14-18)25(32)33/h5-7,9,11,14-16,22H,8,12-13H2,1-4H3,(H,32,33)
InChIKeyHSGRYYIBCCZSNI-UHFFFAOYSA-N
XLogP4.57
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid?
The IUPAC name of 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid (CID 66597845) is 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid is Cc1nc(-c2cnn(C(CC#N)c3cccc(C(=O)O)c3)c2)c2ccn(OCC[Si](C)(C)C)c2n1.
What is the InChIKey of 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid?
The InChIKey is HSGRYYIBCCZSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3Si/c1-17-28-23(21-9-11-31(24(21)29-17)34-12-13-35(2,3)4)20-15-27-30(16-20)22(8-10-26)18-6-5-7-19(14-18)25(32)33/h5-7,9,11,14-16,22H,8,12-13H2,1-4H3,(H,32,33).
What are the key properties of 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid?
3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid has a molecular weight of 488.62 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-1-[4-[2-methyl-7-(2-trimethylsilylethoxy)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 66597845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).