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

C37H49N5O4Si2 — CID 66735784

IUPACmethyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)cc1
InChIInChI=1S/C37H49N5O4Si2/c1-44-36(43)21-29-14-12-28(13-15-29)20-32-23-35(41(26-45-16-18-47(2,3)4)27-46-17-19-48(5,6)7)42-37(40-32)33(25-39-42)31-22-30-10-8-9-11-34(30)38-24-31/h8-15,22-25H,16-21,26-27H2,1-7H3
InChIKeyZORFWOSRZCSUGM-UHFFFAOYSA-N
MW684.00 g/mol
LogP7.68
Rot. Bonds16

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

methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 66735784) has the molecular formula C37H49N5O4Si2 and a molecular weight of 684.00 g/mol. Its IUPAC name is methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID66735784
Molecular FormulaC37H49N5O4Si2
Molecular Weight684.00 g/mol
Exact Mass683.33
IUPAC Namemethyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)cc1
InChIInChI=1S/C37H49N5O4Si2/c1-44-36(43)21-29-14-12-28(13-15-29)20-32-23-35(41(26-45-16-18-47(2,3)4)27-46-17-19-48(5,6)7)42-37(40-32)33(25-39-42)31-22-30-10-8-9-11-34(30)38-24-31/h8-15,22-25H,16-21,26-27H2,1-7H3
InChIKeyZORFWOSRZCSUGM-UHFFFAOYSA-N
XLogP7.68
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.00
LogP ≤ 57.68
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]-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]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate (CID 66735784) is methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-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]-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]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(Cc2cc(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]methyl]phenyl]acetate?
The InChIKey is ZORFWOSRZCSUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4Si2/c1-44-36(43)21-29-14-12-28(13-15-29)20-32-23-35(41(26-45-16-18-47(2,3)4)27-46-17-19-48(5,6)7)42-37(40-32)33(25-39-42)31-22-30-10-8-9-11-34(30)38-24-31/h8-15,22-25H,16-21,26-27H2,1-7H3.
What are the key properties of methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate?
methyl 2-[4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 684.00 g/mol, XLogP of 7.68, 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]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 66735784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).