methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

C70H101BrN10O8Si4 — CID 160597681

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1.COC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C35H50BrN5O4Si2.C35H51N5O4Si2/c1-43-35(42)26-14-12-25(13-15-26)32-31(36)34(40(23-44-16-18-46(2,3)4)24-45-17-19-47(5,6)7)41-33(39-32)29(22-38-41)28-20-27-10-8-9-11-30(27)37-21-28;1-42-35(41)27-14-12-26(13-15-27)32-21-33(39(24-43-16-18-45(2,3)4)25-44-17-19-46(5,6)7)40-34(38-32)30(23-37-40)29-20-28-10-8-9-11-31(28)36-22-29/h8-11,20-22,25-26H,12-19,23-24H2,1-7H3;8-11,20-23,26-27H,12-19,24-25H2,1-7H3
InChIKeyRDVVRUTVUWVMAS-UHFFFAOYSA-N
MW1402.89 g/mol
LogP16.41
Rot. Bonds28

About methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 160597681) has the molecular formula C70H101BrN10O8Si4 and a molecular weight of 1402.89 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
PubChem CID160597681
Molecular FormulaC70H101BrN10O8Si4
Molecular Weight1402.89 g/mol
Exact Mass1400.61
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1.COC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C35H50BrN5O4Si2.C35H51N5O4Si2/c1-43-35(42)26-14-12-25(13-15-26)32-31(36)34(40(23-44-16-18-46(2,3)4)24-45-17-19-47(5,6)7)41-33(39-32)29(22-38-41)28-20-27-10-8-9-11-30(27)37-21-28;1-42-35(41)27-14-12-26(13-15-27)32-21-33(39(24-43-16-18-45(2,3)4)25-44-17-19-46(5,6)7)40-34(38-32)30(23-37-40)29-20-28-10-8-9-11-31(28)36-22-29/h8-11,20-22,25-26H,12-19,23-24H2,1-7H3;8-11,20-23,26-27H,12-19,24-25H2,1-7H3
InChIKeyRDVVRUTVUWVMAS-UHFFFAOYSA-N
XLogP16.41
TPSA182.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.89
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
CID 67513796
Ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
CID 67518034
Ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
CID 70215425
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421796
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421807
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421838
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214753
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214896
ethyl 2-[4-[3-[6-[(1E)-1-[2-acetyloxyethyl(amino)amino]buta-1,3-dien-2-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88216189
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88216498
Ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579570
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579573

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 160597681) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1.COC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)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-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The InChIKey is RDVVRUTVUWVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50BrN5O4Si2.C35H51N5O4Si2/c1-43-35(42)26-14-12-25(13-15-26)32-31(36)34(40(23-44-16-18-46(2,3)4)24-45-17-19-47(5,6)7)41-33(39-32)29(22-38-41)28-20-27-10-8-9-11-30(27)37-21-28;1-42-35(41)27-14-12-26(13-15-27)32-21-33(39(24-43-16-18-45(2,3)4)25-44-17-19-46(5,6)7)40-34(38-32)30(23-37-40)29-20-28-10-8-9-11-31(28)36-22-29/h8-11,20-22,25-26H,12-19,23-24H2,1-7H3;8-11,20-23,26-27H,12-19,24-25H2,1-7H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 1402.89 g/mol, XLogP of 16.41, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 160597681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).