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

C37H54BrN5O4Si2 — CID 70216305

IUPACethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1
InChIInChI=1S/C37H54BrN5O4Si2/c1-8-47-33(44)21-27-12-11-14-29(20-27)35-34(38)37(42(25-45-16-18-48(2,3)4)26-46-17-19-49(5,6)7)43-36(41-35)31(24-40-43)30-22-28-13-9-10-15-32(28)39-23-30/h9-10,13,15,22-24,27,29H,8,11-12,14,16-21,25-26H2,1-7H3
InChIKeyRNJRYUFJIHHJIP-UHFFFAOYSA-N
MW768.95 g/mol
LogP9.36
Rot. Bonds16

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

ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (PubChem CID 70216305) has the molecular formula C37H54BrN5O4Si2 and a molecular weight of 768.95 g/mol. Its IUPAC name is ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
PubChem CID70216305
Molecular FormulaC37H54BrN5O4Si2
Molecular Weight768.95 g/mol
Exact Mass767.29
IUPAC Nameethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1
InChIInChI=1S/C37H54BrN5O4Si2/c1-8-47-33(44)21-27-12-11-14-29(20-27)35-34(38)37(42(25-45-16-18-48(2,3)4)26-46-17-19-49(5,6)7)43-36(41-35)31(24-40-43)30-22-28-13-9-10-15-32(28)39-23-30/h9-10,13,15,22-24,27,29H,8,11-12,14,16-21,25-26H2,1-7H3
InChIKeyRNJRYUFJIHHJIP-UHFFFAOYSA-N
XLogP9.36
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 59.36
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 ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (CID 70216305) is ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is CCOC(=O)CC1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1.
What is the InChIKey of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The InChIKey is RNJRYUFJIHHJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54BrN5O4Si2/c1-8-47-33(44)21-27-12-11-14-29(20-27)35-34(38)37(42(25-45-16-18-48(2,3)4)26-46-17-19-49(5,6)7)43-36(41-35)31(24-40-43)30-22-28-13-9-10-15-32(28)39-23-30/h9-10,13,15,22-24,27,29H,8,11-12,14,16-21,25-26H2,1-7H3.
What are the key properties of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate has a molecular weight of 768.95 g/mol, XLogP of 9.36, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 70216305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).