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

C37H48BrN5O4Si2 — CID 66735588

IUPACmethyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cc2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1
InChIInChI=1S/C37H48BrN5O4Si2/c1-45-34(44)21-28-14-12-27(13-15-28)20-33-35(38)37(42(25-46-16-18-48(2,3)4)26-47-17-19-49(5,6)7)43-36(41-33)31(24-40-43)30-22-29-10-8-9-11-32(29)39-23-30/h8-15,22-24H,16-21,25-26H2,1-7H3
InChIKeyMGACZOVSIRPUCJ-UHFFFAOYSA-N
MW762.90 g/mol
LogP8.44
Rot. Bonds16

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

methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 66735588) has the molecular formula C37H48BrN5O4Si2 and a molecular weight of 762.90 g/mol. Its IUPAC name is methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID66735588
Molecular FormulaC37H48BrN5O4Si2
Molecular Weight762.90 g/mol
Exact Mass761.24
IUPAC Namemethyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cc2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1
InChIInChI=1S/C37H48BrN5O4Si2/c1-45-34(44)21-28-14-12-27(13-15-28)20-33-35(38)37(42(25-46-16-18-48(2,3)4)26-47-17-19-49(5,6)7)43-36(41-33)31(24-40-43)30-22-29-10-8-9-11-32(29)39-23-30/h8-15,22-24H,16-21,25-26H2,1-7H3
InChIKeyMGACZOVSIRPUCJ-UHFFFAOYSA-N
XLogP8.44
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate (CID 66735588) is methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(Cc2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1.
What is the InChIKey of methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is MGACZOVSIRPUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48BrN5O4Si2/c1-45-34(44)21-28-14-12-27(13-15-28)20-33-35(38)37(42(25-46-16-18-48(2,3)4)26-47-17-19-49(5,6)7)43-36(41-33)31(24-40-43)30-22-29-10-8-9-11-32(29)39-23-30/h8-15,22-24H,16-21,25-26H2,1-7H3.
What are the key properties of methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate?
methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 762.90 g/mol, XLogP of 8.44, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 66735588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).