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

C36H47N5O5Si2 — CID 66735130

IUPACmethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)cc1
InChIInChI=1S/C36H47N5O5Si2/c1-43-35(42)20-27-12-14-30(15-13-27)46-33-22-34(40(25-44-16-18-47(2,3)4)26-45-17-19-48(5,6)7)41-36(39-33)31(24-38-41)29-21-28-10-8-9-11-32(28)37-23-29/h8-15,21-24H,16-20,25-26H2,1-7H3
InChIKeyVWRQCLJHZPIACT-UHFFFAOYSA-N
MW685.97 g/mol
LogP7.88
Rot. Bonds16

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

methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate (PubChem CID 66735130) has the molecular formula C36H47N5O5Si2 and a molecular weight of 685.97 g/mol. Its IUPAC name is methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate
PubChem CID66735130
Molecular FormulaC36H47N5O5Si2
Molecular Weight685.97 g/mol
Exact Mass685.31
IUPAC Namemethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)cc1
InChIInChI=1S/C36H47N5O5Si2/c1-43-35(42)20-27-12-14-30(15-13-27)46-33-22-34(40(25-44-16-18-47(2,3)4)26-45-17-19-48(5,6)7)41-36(39-33)31(24-38-41)29-21-28-10-8-9-11-32(28)37-23-29/h8-15,21-24H,16-20,25-26H2,1-7H3
InChIKeyVWRQCLJHZPIACT-UHFFFAOYSA-N
XLogP7.88
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.97
LogP ≤ 57.88
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]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate?
The IUPAC name of methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate (CID 66735130) is methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate is COC(=O)Cc1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)cc1.
What is the InChIKey of methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate?
The InChIKey is VWRQCLJHZPIACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O5Si2/c1-43-35(42)20-27-12-14-30(15-13-27)46-33-22-34(40(25-44-16-18-47(2,3)4)26-45-17-19-48(5,6)7)41-36(39-33)31(24-38-41)29-21-28-10-8-9-11-32(28)37-23-29/h8-15,21-24H,16-20,25-26H2,1-7H3.
What are the key properties of methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate?
methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate has a molecular weight of 685.97 g/mol, XLogP of 7.88, 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]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetate is sourced from PubChem (CID 66735130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).