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

C25H28N6O3Si — CID 67293407

IUPAC3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid
SMILESC[Si](C)(C)CCOCc1nc(-c2cnn(C(CC#N)c3cccc(C(=O)O)c3)c2)c2cc[nH]c2n1
InChIInChI=1S/C25H28N6O3Si/c1-35(2,3)12-11-34-16-22-29-23(20-8-10-27-24(20)30-22)19-14-28-31(15-19)21(7-9-26)17-5-4-6-18(13-17)25(32)33/h4-6,8,10,13-15,21H,7,11-12,16H2,1-3H3,(H,32,33)(H,27,29,30)
InChIKeyPHPKSGFMILVXRP-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.88
Rot. Bonds10

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

3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid (PubChem CID 67293407) has the molecular formula C25H28N6O3Si and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid
PubChem CID67293407
Molecular FormulaC25H28N6O3Si
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid
SMILESC[Si](C)(C)CCOCc1nc(-c2cnn(C(CC#N)c3cccc(C(=O)O)c3)c2)c2cc[nH]c2n1
InChIInChI=1S/C25H28N6O3Si/c1-35(2,3)12-11-34-16-22-29-23(20-8-10-27-24(20)30-22)19-14-28-31(15-19)21(7-9-26)17-5-4-6-18(13-17)25(32)33/h4-6,8,10,13-15,21H,7,11-12,16H2,1-3H3,(H,32,33)(H,27,29,30)
InChIKeyPHPKSGFMILVXRP-UHFFFAOYSA-N
XLogP4.88
TPSA129.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
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 3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid?
The IUPAC name of 3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid (CID 67293407) is 3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-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-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid is C[Si](C)(C)CCOCc1nc(-c2cnn(C(CC#N)c3cccc(C(=O)O)c3)c2)c2cc[nH]c2n1.
What is the InChIKey of 3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid?
The InChIKey is PHPKSGFMILVXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3Si/c1-35(2,3)12-11-34-16-22-29-23(20-8-10-27-24(20)30-22)19-14-28-31(15-19)21(7-9-26)17-5-4-6-18(13-17)25(32)33/h4-6,8,10,13-15,21H,7,11-12,16H2,1-3H3,(H,32,33)(H,27,29,30).
What are the key properties of 3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid?
3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid has a molecular weight of 488.62 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-1-[4-[2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 67293407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).