2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C35H50BrN5O4Si2 — CID 67494550

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C35H50BrN5O4Si2/c1-46(2,3)17-15-44-23-40(24-45-16-18-47(4,5)6)35-32(36)33(26-13-11-25(12-14-26)19-31(42)43)39-34-29(22-38-41(34)35)28-20-27-9-7-8-10-30(27)37-21-28/h7-10,20-22,25-26H,11-19,23-24H2,1-6H3,(H,42,43)
InChIKeyNBEAWUQPERANFB-UHFFFAOYSA-N
MW740.89 g/mol
LogP8.89
Rot. Bonds15

About 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 67494550) has the molecular formula C35H50BrN5O4Si2 and a molecular weight of 740.89 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID67494550
Molecular FormulaC35H50BrN5O4Si2
Molecular Weight740.89 g/mol
Exact Mass739.26
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C35H50BrN5O4Si2/c1-46(2,3)17-15-44-23-40(24-45-16-18-47(4,5)6)35-32(36)33(26-13-11-25(12-14-26)19-31(42)43)39-34-29(22-38-41(34)35)28-20-27-9-7-8-10-30(27)37-21-28/h7-10,20-22,25-26H,11-19,23-24H2,1-6H3,(H,42,43)
InChIKeyNBEAWUQPERANFB-UHFFFAOYSA-N
XLogP8.89
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 67494550) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is NBEAWUQPERANFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50BrN5O4Si2/c1-46(2,3)17-15-44-23-40(24-45-16-18-47(4,5)6)35-32(36)33(26-13-11-25(12-14-26)19-31(42)43)39-34-29(22-38-41(34)35)28-20-27-9-7-8-10-30(27)37-21-28/h7-10,20-22,25-26H,11-19,23-24H2,1-6H3,(H,42,43).
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 740.89 g/mol, XLogP of 8.89, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 67494550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).