methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

C35H50BrN5O4Si2 — CID 66738157

About methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 66738157) has the molecular formula C35H50BrN5O4Si2 and a molecular weight of 740.89 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 66738157
• Molecular Formula: C35H50BrN5O4Si2
• Molecular Weight: 740.89 g/mol
• Exact Mass: 739.26
• IUPAC Name: methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
• InChI: InChI=1S/C35H50BrN5O4Si2/c1-43-35(42)26-14-12-25(13-15-26)32-31(36)34(40(23-44-16-18-46(2,3)4)24-45-17-19-47(5,6)7)41-33(39-32)29(22-38-41)28-20-27-10-8-9-11-30(27)37-21-28/h8-11,20-22,25-26H,12-19,23-24H2,1-7H3
• InChIKey: BTYJOYPFRONADL-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 91.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.89
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
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 methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 66738157) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.

What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The InChIKey is BTYJOYPFRONADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50BrN5O4Si2/c1-43-35(42)26-14-12-25(13-15-26)32-31(36)34(40(23-44-16-18-46(2,3)4)24-45-17-19-47(5,6)7)41-33(39-32)29(22-38-41)28-20-27-10-8-9-11-30(27)37-21-28/h8-11,20-22,25-26H,12-19,23-24H2,1-7H3.

What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 740.89 g/mol, XLogP of 8.58, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66738157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).