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

C44H68N6O8Si2 — CID 66584993

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

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid (PubChem CID 66584993) has the molecular formula C44H68N6O8Si2 and a molecular weight of 865.23 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid
• PubChem CID: 66584993
• Molecular Formula: C44H68N6O8Si2
• Molecular Weight: 865.23 g/mol
• Exact Mass: 864.46
• IUPAC Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid
• SMILES: C=C(OCC)c1c(C2CCC(OCCOC)(C(=O)O)C(CCOC)C2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
• InChI: InChI=1S/C44H68N6O8Si2/c1-11-57-33(2)39-40(34-17-19-44(43(51)52,58-22-21-54-4)36(27-34)18-20-53-3)47-41-38(35-28-45-49(30-35)37-15-13-12-14-16-37)29-46-50(41)42(39)48(31-55-23-25-59(5,6)7)32-56-24-26-60(8,9)10/h12-16,28-30,34,36H,2,11,17-27,31-32H2,1,3-10H3,(H,51,52)
• InChIKey: QMEHBASZDYRRNZ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 143.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.23
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid (CID 66584993) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid is C=C(OCC)c1c(C2CCC(OCCOC)(C(=O)O)C(CCOC)C2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.

What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid?

The InChIKey is QMEHBASZDYRRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N6O8Si2/c1-11-57-33(2)39-40(34-17-19-44(43(51)52,58-22-21-54-4)36(27-34)18-20-53-3)47-41-38(35-28-45-49(30-35)37-15-13-12-14-16-37)29-46-50(41)42(39)48(31-55-23-25-59(5,6)7)32-56-24-26-60(8,9)10/h12-16,28-30,34,36H,2,11,17-27,31-32H2,1,3-10H3,(H,51,52).

What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid?

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid has a molecular weight of 865.23 g/mol, XLogP of 8.43, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66584993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).