3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one

C28H29BrN4O2Si — CID 140853476

IUPAC3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(Br)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C28H29BrN4O2Si/c1-19-24(22-12-13-23-21(17-22)11-8-14-30-23)28(34)33-27(32(19)18-35-15-16-36(2,3)4)25(29)26(31-33)20-9-6-5-7-10-20/h5-14,17H,15-16,18H2,1-4H3
InChIKeyIJXAVBICLGUEBE-UHFFFAOYSA-N
MW561.56 g/mol
LogP6.76
Rot. Bonds7

About 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one

3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 140853476) has the molecular formula C28H29BrN4O2Si and a molecular weight of 561.56 g/mol. Its IUPAC name is 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID140853476
Molecular FormulaC28H29BrN4O2Si
Molecular Weight561.56 g/mol
Exact Mass560.12
IUPAC Name3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(Br)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C28H29BrN4O2Si/c1-19-24(22-12-13-23-21(17-22)11-8-14-30-23)28(34)33-27(32(19)18-35-15-16-36(2,3)4)25(29)26(31-33)20-9-6-5-7-10-20/h5-14,17H,15-16,18H2,1-4H3
InChIKeyIJXAVBICLGUEBE-UHFFFAOYSA-N
XLogP6.76
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminophenyl)-5-methyl-2-phenyl-3-piperidin-1-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 140853516
4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one
CID 134347318
4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate
CID 161176436
trimethyl-[2-phenyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]silane
CID 14924368
2-[(2,5-diphenylimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 102185967
3-methyl-6-phenyl-5-quinolin-6-ylpyrazin-2-amine
CID 137430865
5-(chloromethyl)-2,3-diphenyl-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyridin-7-one
CID 148783799
2-[[4-bromo-5-(2-chloropyrimidin-4-yl)-2-phenylimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 59137278
2,5-dimethyl-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 70196598
1-methyl-2-quinolin-6-ylimidazol-4-ol
CID 106952318
2-[(2-bromo-6-fluoro-3-phenylpyrrolo[3,2-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 170762564
4-methyl-5-phenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbaldehyde
CID 22018699

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one (CID 140853476) is 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one is Cc1c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(Br)c2n1COCC[Si](C)(C)C.
What is the InChIKey of 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IJXAVBICLGUEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O2Si/c1-19-24(22-12-13-23-21(17-22)11-8-14-30-23)28(34)33-27(32(19)18-35-15-16-36(2,3)4)25(29)26(31-33)20-9-6-5-7-10-20/h5-14,17H,15-16,18H2,1-4H3.
What are the key properties of 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one?
3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 561.56 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 140853476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).