ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate

C41H62N6O6Si2 — CID 66583983

IUPACethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESC=C(OCC)c1c(C2CCC(CO)(C(=O)OCC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H62N6O6Si2/c1-10-52-31(3)36-37(32-17-19-41(28-48,20-18-32)40(49)53-11-2)44-38-35(33-25-42-46(27-33)34-15-13-12-14-16-34)26-43-47(38)39(36)45(29-50-21-23-54(4,5)6)30-51-22-24-55(7,8)9/h12-16,25-27,32,48H,3,10-11,17-24,28-30H2,1-2,4-9H3
InChIKeyGQBBUKHBTVQMRX-UHFFFAOYSA-N
MW791.15 g/mol
LogP8.22
Rot. Bonds20

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

ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 66583983) has the molecular formula C41H62N6O6Si2 and a molecular weight of 791.15 g/mol. Its IUPAC name is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID66583983
Molecular FormulaC41H62N6O6Si2
Molecular Weight791.15 g/mol
Exact Mass790.43
IUPAC Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESC=C(OCC)c1c(C2CCC(CO)(C(=O)OCC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H62N6O6Si2/c1-10-52-31(3)36-37(32-17-19-41(28-48,20-18-32)40(49)53-11-2)44-38-35(33-25-42-46(27-33)34-15-13-12-14-16-34)26-43-47(38)39(36)45(29-50-21-23-54(4,5)6)30-51-22-24-55(7,8)9/h12-16,25-27,32,48H,3,10-11,17-24,28-30H2,1-2,4-9H3
InChIKeyGQBBUKHBTVQMRX-UHFFFAOYSA-N
XLogP8.22
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.15
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate (CID 66583983) is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate is C=C(OCC)c1c(C2CCC(CO)(C(=O)OCC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is GQBBUKHBTVQMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N6O6Si2/c1-10-52-31(3)36-37(32-17-19-41(28-48,20-18-32)40(49)53-11-2)44-38-35(33-25-42-46(27-33)34-15-13-12-14-16-34)26-43-47(38)39(36)45(29-50-21-23-54(4,5)6)30-51-22-24-55(7,8)9/h12-16,25-27,32,48H,3,10-11,17-24,28-30H2,1-2,4-9H3.
What are the key properties of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate?
ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 791.15 g/mol, XLogP of 8.22, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 66583983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).