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

C43H66N6O7Si2 — CID 66584555

About ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)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-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66584555) has the molecular formula C43H66N6O7Si2 and a molecular weight of 835.21 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-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
• PubChem CID: 66584555
• Molecular Formula: C43H66N6O7Si2
• Molecular Weight: 835.21 g/mol
• Exact Mass: 834.45
• IUPAC Name: ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
• SMILES: C=C(OCC)c1c(C2CCC(OCCOC)(C(=O)OCC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
• InChI: InChI=1S/C43H66N6O7Si2/c1-11-54-33(3)38-39(34-18-20-43(21-19-34,42(50)55-12-2)56-23-22-51-4)46-40-37(35-28-44-48(30-35)36-16-14-13-15-17-36)29-45-49(40)41(38)47(31-52-24-26-57(5,6)7)32-53-25-27-58(8,9)10/h13-17,28-30,34H,3,11-12,18-27,31-32H2,1-2,4-10H3
• InChIKey: FXBAZHQCFPCIIO-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 123.70 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.21
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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'}

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-(2-methoxyethoxy)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-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66584555) is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)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-(2-methoxyethoxy)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-(2-methoxyethoxy)cyclohexane-1-carboxylate is C=C(OCC)c1c(C2CCC(OCCOC)(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-(2-methoxyethoxy)cyclohexane-1-carboxylate?

The InChIKey is FXBAZHQCFPCIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N6O7Si2/c1-11-54-33(3)38-39(34-18-20-43(21-19-34,42(50)55-12-2)56-23-22-51-4)46-40-37(35-28-44-48(30-35)36-16-14-13-15-17-36)29-45-49(40)41(38)47(31-52-24-26-57(5,6)7)32-53-25-27-58(8,9)10/h13-17,28-30,34H,3,11-12,18-27,31-32H2,1-2,4-10H3.

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-(2-methoxyethoxy)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-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 835.21 g/mol, XLogP of 8.64, 23 rotatable bonds, 0 hydrogen bond donors, and 13 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-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66584555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).