ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate

C21H31N5O3Si — CID 58180959

IUPACethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C21H31N5O3Si/c1-6-18(21(27)29-7-2)26-13-16(12-24-26)19-17-8-9-25(20(17)23-14-22-19)15-28-10-11-30(3,4)5/h8-9,12-14,18H,6-7,10-11,15H2,1-5H3
InChIKeyIRRVXDOZSMIDMC-UHFFFAOYSA-N
MW429.60 g/mol
LogP4.12
Rot. Bonds10

About ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate

ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate (PubChem CID 58180959) has the molecular formula C21H31N5O3Si and a molecular weight of 429.60 g/mol. Its IUPAC name is ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate
PubChem CID58180959
Molecular FormulaC21H31N5O3Si
Molecular Weight429.60 g/mol
Exact Mass429.22
IUPAC Nameethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C21H31N5O3Si/c1-6-18(21(27)29-7-2)26-13-16(12-24-26)19-17-8-9-25(20(17)23-14-22-19)15-28-10-11-30(3,4)5/h8-9,12-14,18H,6-7,10-11,15H2,1-5H3
InChIKeyIRRVXDOZSMIDMC-UHFFFAOYSA-N
XLogP4.12
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
CID 161133145
4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 57477649
tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate
CID 58181012
5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile
CID 57477648
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanedinitrile;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedinitrile
CID 87387711
ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate
CID 141450606
3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 66824273
2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142797344
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 141450642
ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
CID 141450621
trimethyl-[2-[(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 59420154
benzyl 4-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylate
CID 67054982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate?
The IUPAC name of ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate (CID 58180959) is ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate?
The canonical SMILES for ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate is CCOC(=O)C(CC)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.
What is the InChIKey of ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate?
The InChIKey is IRRVXDOZSMIDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3Si/c1-6-18(21(27)29-7-2)26-13-16(12-24-26)19-17-8-9-25(20(17)23-14-22-19)15-28-10-11-30(3,4)5/h8-9,12-14,18H,6-7,10-11,15H2,1-5H3.
What are the key properties of ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate?
ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate has a molecular weight of 429.60 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate is sourced from PubChem (CID 58180959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).