2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid

C36H47N5O4Si2 — CID 123352548

About 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid

2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid (PubChem CID 123352548) has the molecular formula C36H47N5O4Si2 and a molecular weight of 669.98 g/mol. Its IUPAC name is 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid
• PubChem CID: 123352548
• Molecular Formula: C36H47N5O4Si2
• Molecular Weight: 669.98 g/mol
• Exact Mass: 669.32
• IUPAC Name: 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C36H47N5O4Si2/c1-46(2,3)17-15-44-25-40(26-45-16-18-47(4,5)6)34-22-31(19-27-11-13-28(14-12-27)20-35(42)43)39-36-32(24-38-41(34)36)30-21-29-9-7-8-10-33(29)37-23-30/h7-14,21-24H,15-20,25-26H2,1-6H3,(H,42,43)
• InChIKey: OHMKHDBNQSTNCS-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 102.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.98
LogP ≤ 5	7.59
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-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid (CID 123352548) is 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid?

The InChIKey is OHMKHDBNQSTNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O4Si2/c1-46(2,3)17-15-44-25-40(26-45-16-18-47(4,5)6)34-22-31(19-27-11-13-28(14-12-27)20-35(42)43)39-36-32(24-38-41(34)36)30-21-29-9-7-8-10-33(29)37-23-30/h7-14,21-24H,15-20,25-26H2,1-6H3,(H,42,43).

What are the key properties of 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid?

2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid has a molecular weight of 669.98 g/mol, XLogP of 7.59, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 123352548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).