tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid

C74H114BCl2IN12O10Si4 — CID 157332030

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)C1.CC(Cl)Cl.OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C36H54N6O4Si2.C27H48IN5O4Si2.C9H8BNO2.C2H4Cl2/c1-36(2,3)46-35(43)40-15-14-28(24-40)32-21-33(41(25-44-16-18-47(4,5)6)26-45-17-19-48(7,8)9)42-34(39-32)30(23-38-42)29-20-27-12-10-11-13-31(27)37-22-29;1-27(2,3)37-26(34)31-11-10-21(18-31)23-16-24(33-25(30-23)22(28)17-29-33)32(19-35-12-14-38(4,5)6)20-36-13-15-39(7,8)9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2(3)4/h10-13,20-23,28H,14-19,24-26H2,1-9H3;16-17,21H,10-15,18-20H2,1-9H3;1-6,12-13H;2H,1H3
InChIKeyBFKBFRUPNSALDJ-UHFFFAOYSA-N
MW1652.77 g/mol
LogP16.31
Rot. Bonds26

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid (PubChem CID 157332030) has the molecular formula C74H114BCl2IN12O10Si4 and a molecular weight of 1652.77 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid
PubChem CID157332030
Molecular FormulaC74H114BCl2IN12O10Si4
Molecular Weight1652.77 g/mol
Exact Mass1650.64
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)C1.CC(Cl)Cl.OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C36H54N6O4Si2.C27H48IN5O4Si2.C9H8BNO2.C2H4Cl2/c1-36(2,3)46-35(43)40-15-14-28(24-40)32-21-33(41(25-44-16-18-47(4,5)6)26-45-17-19-48(7,8)9)42-34(39-32)30(23-38-42)29-20-27-12-10-11-13-31(27)37-22-29;1-27(2,3)37-26(34)31-11-10-21(18-31)23-16-24(33-25(30-23)22(28)17-29-33)32(19-35-12-14-38(4,5)6)20-36-13-15-39(7,8)9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2(3)4/h10-13,20-23,28H,14-19,24-26H2,1-9H3;16-17,21H,10-15,18-20H2,1-9H3;1-6,12-13H;2H,1H3
InChIKeyBFKBFRUPNSALDJ-UHFFFAOYSA-N
XLogP16.31
TPSA229.10 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.77
LogP ≤ 516.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid with MolForge

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Related Compounds

(1-Benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid
CID 66733894
tert-butyl 4-(8-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-fluoroquinolin-3-yl)-7-methyl-5H-pyrazolo[1,5-a]pyrrolo[2,3-d]pyrimidin-5-yl)piperidine-1-carboxylate
CID 66980243
Tert-butyl (1-benzylpiperidin-4-yl)methyl(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)carbamate
CID 86664797
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 66738725
4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid
CID 66739991
Tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67294431
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294606
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294609
tert-butyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 67494206
4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
CID 67494275
tert-Butyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 67494438
Tert-butyl 3-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 67494694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid (CID 157332030) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid.
What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid is CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)C1.CC(Cl)Cl.OB(O)c1cnc2ccccc2c1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid?
The InChIKey is BFKBFRUPNSALDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O4Si2.C27H48IN5O4Si2.C9H8BNO2.C2H4Cl2/c1-36(2,3)46-35(43)40-15-14-28(24-40)32-21-33(41(25-44-16-18-47(4,5)6)26-45-17-19-48(7,8)9)42-34(39-32)30(23-38-42)29-20-27-12-10-11-13-31(27)37-22-29;1-27(2,3)37-26(34)31-11-10-21(18-31)23-16-24(33-25(30-23)22(28)17-29-33)32(19-35-12-14-38(4,5)6)20-36-13-15-39(7,8)9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2(3)4/h10-13,20-23,28H,14-19,24-26H2,1-9H3;16-17,21H,10-15,18-20H2,1-9H3;1-6,12-13H;2H,1H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid has a molecular weight of 1652.77 g/mol, XLogP of 16.31, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate;1,1-dichloroethane;quinolin-3-ylboronic acid is sourced from PubChem (CID 157332030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).