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

C37H55IN6O6Si2 — CID 66583834

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

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (PubChem CID 66583834) has the molecular formula C37H55IN6O6Si2 and a molecular weight of 862.96 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
• PubChem CID: 66583834
• Molecular Formula: C37H55IN6O6Si2
• Molecular Weight: 862.96 g/mol
• Exact Mass: 862.28
• IUPAC Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
• SMILES: COCCOC1(C(=O)O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2I)CC1
• InChI: InChI=1S/C37H55IN6O6Si2/c1-47-17-18-50-37(36(45)46)15-13-28(14-16-37)33-32(38)35(42(26-48-19-21-51(2,3)4)27-49-20-22-52(5,6)7)44-34(41-33)31(24-40-44)29-23-39-43(25-29)30-11-9-8-10-12-30/h8-12,23-25,28H,13-22,26-27H2,1-7H3,(H,45,46)
• InChIKey: SDKGPYUTLYLVMO-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 125.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.96
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (CID 66583834) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is COCCOC1(C(=O)O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2I)CC1.

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

The InChIKey is SDKGPYUTLYLVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55IN6O6Si2/c1-47-17-18-50-37(36(45)46)15-13-28(14-16-37)33-32(38)35(42(26-48-19-21-51(2,3)4)27-49-20-22-52(5,6)7)44-34(41-33)31(24-40-44)29-23-39-43(25-29)30-11-9-8-10-12-30/h8-12,23-25,28H,13-22,26-27H2,1-7H3,(H,45,46).

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

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 862.96 g/mol, XLogP of 7.76, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66583834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).