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

C36H46BrN5O5Si2 — CID 67494646

IUPACmethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1
InChIInChI=1S/C36H46BrN5O5Si2/c1-44-32(43)20-26-12-14-29(15-13-26)47-35-33(37)36(41(24-45-16-18-48(2,3)4)25-46-17-19-49(5,6)7)42-34(40-35)30(23-39-42)28-21-27-10-8-9-11-31(27)38-22-28/h8-15,21-23H,16-20,24-25H2,1-7H3
InChIKeyBRVVRMGRRCGTSO-UHFFFAOYSA-N
MW764.87 g/mol
LogP8.65
Rot. Bonds16

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

methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate (PubChem CID 67494646) has the molecular formula C36H46BrN5O5Si2 and a molecular weight of 764.87 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]oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate
PubChem CID67494646
Molecular FormulaC36H46BrN5O5Si2
Molecular Weight764.87 g/mol
Exact Mass763.22
IUPAC Namemethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1
InChIInChI=1S/C36H46BrN5O5Si2/c1-44-32(43)20-26-12-14-29(15-13-26)47-35-33(37)36(41(24-45-16-18-48(2,3)4)25-46-17-19-49(5,6)7)42-34(40-35)30(23-39-42)28-21-27-10-8-9-11-31(27)38-22-28/h8-15,21-23H,16-20,24-25H2,1-7H3
InChIKeyBRVVRMGRRCGTSO-UHFFFAOYSA-N
XLogP8.65
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]oxyphenyl]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]oxyphenyl]acetate (CID 67494646) is methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]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]oxyphenyl]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]oxyphenyl]acetate is COC(=O)Cc1ccc(Oc2nc3c(-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]oxyphenyl]acetate?
The InChIKey is BRVVRMGRRCGTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46BrN5O5Si2/c1-44-32(43)20-26-12-14-29(15-13-26)47-35-33(37)36(41(24-45-16-18-48(2,3)4)25-46-17-19-49(5,6)7)42-34(40-35)30(23-39-42)28-21-27-10-8-9-11-31(27)38-22-28/h8-15,21-23H,16-20,24-25H2,1-7H3.
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]oxyphenyl]acetate?
methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate has a molecular weight of 764.87 g/mol, XLogP of 8.65, 16 rotatable bonds, 0 hydrogen bond donors, and 10 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]oxyphenyl]acetate is sourced from PubChem (CID 67494646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).