methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

C37H46BrN5O4Si2 — CID 67494459

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1
InChIInChI=1S/C37H46BrN5O4Si2/c1-45-37(44)29-15-13-28(14-16-29)34-33(38)36(42(25-46-19-21-48(2,3)4)26-47-20-22-49(5,6)7)43-35(41-34)31(24-40-43)30-17-18-32(39-23-30)27-11-9-8-10-12-27/h8-18,23-24H,19-22,25-26H2,1-7H3
InChIKeyVEPFICCHXAAYQZ-UHFFFAOYSA-N
MW760.88 g/mol
LogP9.11
Rot. Bonds15

About methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 67494459) has the molecular formula C37H46BrN5O4Si2 and a molecular weight of 760.88 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID67494459
Molecular FormulaC37H46BrN5O4Si2
Molecular Weight760.88 g/mol
Exact Mass759.23
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1
InChIInChI=1S/C37H46BrN5O4Si2/c1-45-37(44)29-15-13-28(14-16-29)34-33(38)36(42(25-46-19-21-48(2,3)4)26-47-20-22-49(5,6)7)43-35(41-34)31(24-40-43)30-17-18-32(39-23-30)27-11-9-8-10-12-27/h8-18,23-24H,19-22,25-26H2,1-7H3
InChIKeyVEPFICCHXAAYQZ-UHFFFAOYSA-N
XLogP9.11
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.88
LogP ≤ 59.11
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'}

Analyze methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 67494459) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is COC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)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-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is VEPFICCHXAAYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46BrN5O4Si2/c1-45-37(44)29-15-13-28(14-16-29)34-33(38)36(42(25-46-19-21-48(2,3)4)26-47-20-22-49(5,6)7)43-35(41-34)31(24-40-43)30-17-18-32(39-23-30)27-11-9-8-10-12-27/h8-18,23-24H,19-22,25-26H2,1-7H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 760.88 g/mol, XLogP of 9.11, 15 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-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 67494459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).