2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C35H51N5O4Si2 — CID 123258978

About 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 123258978) has the molecular formula C35H51N5O4Si2 and a molecular weight of 662.00 g/mol. Its IUPAC name is 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
• PubChem CID: 123258978
• Molecular Formula: C35H51N5O4Si2
• Molecular Weight: 662.00 g/mol
• Exact Mass: 661.35
• IUPAC Name: 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C35H51N5O4Si2/c1-45(2,3)16-14-43-24-39(25-44-15-17-46(4,5)6)33-21-32(27-12-9-10-26(18-27)19-34(41)42)38-35-30(23-37-40(33)35)29-20-28-11-7-8-13-31(28)36-22-29/h7-8,11,13,20-23,26-27H,9-10,12,14-19,24-25H2,1-6H3,(H,41,42)
• InChIKey: BTDQCMCWYJFYMC-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 102.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.00
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 123258978) is 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?

The InChIKey is BTDQCMCWYJFYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O4Si2/c1-45(2,3)16-14-43-24-39(25-44-15-17-46(4,5)6)33-21-32(27-12-9-10-26(18-27)19-34(41)42)38-35-30(23-37-40(33)35)29-20-28-11-7-8-13-31(28)36-22-29/h7-8,11,13,20-23,26-27H,9-10,12,14-19,24-25H2,1-6H3,(H,41,42).

What are the key properties of 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?

2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 662.00 g/mol, XLogP of 8.12, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 123258978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).