2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C41H61N7O7Si2 — CID 66583297

IUPAC2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)CC1
InChIInChI=1S/C41H61N7O7Si2/c1-50-18-20-54-40(49)41(55-21-19-51-2)16-14-32(15-17-41)37-35(26-42)39(46(30-52-22-24-56(3,4)5)31-53-23-25-57(6,7)8)48-38(45-37)36(28-44-48)33-27-43-47(29-33)34-12-10-9-11-13-34/h9-13,27-29,32H,14-25,30-31H2,1-8H3
InChIKeyMYHIXTITFOFBDN-UHFFFAOYSA-N
MW820.15 g/mol
LogP7.13
Rot. Bonds22

About 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66583297) has the molecular formula C41H61N7O7Si2 and a molecular weight of 820.15 g/mol. Its IUPAC name is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID66583297
Molecular FormulaC41H61N7O7Si2
Molecular Weight820.15 g/mol
Exact Mass819.42
IUPAC Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)CC1
InChIInChI=1S/C41H61N7O7Si2/c1-50-18-20-54-40(49)41(55-21-19-51-2)16-14-32(15-17-41)37-35(26-42)39(46(30-52-22-24-56(3,4)5)31-53-23-25-57(6,7)8)48-38(45-37)36(28-44-48)33-27-43-47(29-33)34-12-10-9-11-13-34/h9-13,27-29,32H,14-25,30-31H2,1-8H3
InChIKeyMYHIXTITFOFBDN-UHFFFAOYSA-N
XLogP7.13
TPSA147.49 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.15
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
CID 67518034
Ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
CID 68073537
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421807
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214753
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214896
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88216498
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579587
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579588
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579589
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 88579590
2-Methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[1-(4-fluorophenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 89611827
4-[7-Amino-6-bromo-3-[1-(4-fluorophenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
CID 89611971

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66583297) is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is COCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)CC1.
What is the InChIKey of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is MYHIXTITFOFBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N7O7Si2/c1-50-18-20-54-40(49)41(55-21-19-51-2)16-14-32(15-17-41)37-35(26-42)39(46(30-52-22-24-56(3,4)5)31-53-23-25-57(6,7)8)48-38(45-37)36(28-44-48)33-27-43-47(29-33)34-12-10-9-11-13-34/h9-13,27-29,32H,14-25,30-31H2,1-8H3.
What are the key properties of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 820.15 g/mol, XLogP of 7.13, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66583297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).