4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid

C39H56N6O5Si2 — CID 123940085

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid (PubChem CID 123940085) has the molecular formula C39H56N6O5Si2 and a molecular weight of 745.09 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
• PubChem CID: 123940085
• Molecular Formula: C39H56N6O5Si2
• Molecular Weight: 745.09 g/mol
• Exact Mass: 744.39
• IUPAC Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
• SMILES: CCOC=Cc1c(C2CCN(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
• InChI: InChI=1S/C39H56N6O5Si2/c1-8-48-21-18-33-36(31-16-19-43(20-17-31)39(46)47)42-37-34(32-14-15-35(40-26-32)30-12-10-9-11-13-30)27-41-45(37)38(33)44(28-49-22-24-51(2,3)4)29-50-23-25-52(5,6)7/h9-15,18,21,26-27,31H,8,16-17,19-20,22-25,28-29H2,1-7H3,(H,46,47)
• InChIKey: MFFPDDZICNHZJT-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 114.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.09
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid (CID 123940085) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid is CCOC=Cc1c(C2CCN(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.

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

The InChIKey is MFFPDDZICNHZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N6O5Si2/c1-8-48-21-18-33-36(31-16-19-43(20-17-31)39(46)47)42-37-34(32-14-15-35(40-26-32)30-12-10-9-11-13-30)27-41-45(37)38(33)44(28-49-22-24-51(2,3)4)29-50-23-25-52(5,6)7/h9-15,18,21,26-27,31H,8,16-17,19-20,22-25,28-29H2,1-7H3,(H,46,47).

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

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 745.09 g/mol, XLogP of 8.75, 17 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]-6-(2-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123940085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).