4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid

C28H47N7O4Si2 — CID 66739857

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid (PubChem CID 66739857) has the molecular formula C28H47N7O4Si2 and a molecular weight of 601.90 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
• PubChem CID: 66739857
• Molecular Formula: C28H47N7O4Si2
• Molecular Weight: 601.90 g/mol
• Exact Mass: 601.32
• IUPAC Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
• SMILES: Cn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CCN(C(=O)O)CC4)nc23)cn1
• InChI: InChI=1S/C28H47N7O4Si2/c1-32-19-23(17-29-32)24-18-30-35-26(16-25(31-27(24)35)22-8-10-33(11-9-22)28(36)37)34(20-38-12-14-40(2,3)4)21-39-13-15-41(5,6)7/h16-19,22H,8-15,20-21H2,1-7H3,(H,36,37)
• InChIKey: WEKZOGYAGKUYDK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 110.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.90
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

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

The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid (CID 66739857) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid is Cn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CCN(C(=O)O)CC4)nc23)cn1.

What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?

The InChIKey is WEKZOGYAGKUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O4Si2/c1-32-19-23(17-29-32)24-18-30-35-26(16-25(31-27(24)35)22-8-10-33(11-9-22)28(36)37)34(20-38-12-14-40(2,3)4)21-39-13-15-41(5,6)7/h16-19,22H,8-15,20-21H2,1-7H3,(H,36,37).

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

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 601.90 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66739857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).