2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C78H128BCl2IN10O16Si4 — CID 157251087

IUPAC2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCC1(C)OB(c2ccc(Cl)nc2)OC1(C)C.COCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.COCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C36H58ClN5O7Si2.C31H55IN4O7Si2.C11H15BClNO2/c1-44-15-17-48-35(43)36(49-18-16-45-2)13-11-28(12-14-36)31-23-33(42-34(40-31)30(25-39-42)29-9-10-32(37)38-24-29)41(26-46-19-21-50(3,4)5)27-47-20-22-51(6,7)8;1-38-13-15-42-30(37)31(43-16-14-39-2)11-9-25(10-12-31)27-21-28(36-29(34-27)26(32)22-33-36)35(23-40-17-19-44(3,4)5)24-41-18-20-45(6,7)8;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h9-10,23-25,28H,11-22,26-27H2,1-8H3;21-22,25H,9-20,23-24H2,1-8H3;5-7H,1-4H3
InChIKeyAWIWOJMQISTPQU-UHFFFAOYSA-N
MW1782.90 g/mol
LogP15.17
Rot. Bonds42

About 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 157251087) has the molecular formula C78H128BCl2IN10O16Si4 and a molecular weight of 1782.90 g/mol. Its IUPAC name is 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID157251087
Molecular FormulaC78H128BCl2IN10O16Si4
Molecular Weight1782.90 g/mol
Exact Mass1780.71
IUPAC Name2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCC1(C)OB(c2ccc(Cl)nc2)OC1(C)C.COCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.COCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C36H58ClN5O7Si2.C31H55IN4O7Si2.C11H15BClNO2/c1-44-15-17-48-35(43)36(49-18-16-45-2)13-11-28(12-14-36)31-23-33(42-34(40-31)30(25-39-42)29-9-10-32(37)38-24-29)41(26-46-19-21-50(3,4)5)27-47-20-22-51(6,7)8;1-38-13-15-42-30(37)31(43-16-14-39-2)11-9-25(10-12-31)27-21-28(36-29(34-27)26(32)22-33-36)35(23-40-17-19-44(3,4)5)24-41-18-20-45(6,7)8;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h9-10,23-25,28H,11-22,26-27H2,1-8H3;21-22,25H,9-20,23-24H2,1-8H3;5-7H,1-4H3
InChIKeyAWIWOJMQISTPQU-UHFFFAOYSA-N
XLogP15.17
TPSA256.00 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.90
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-Methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[1-(4-fluorophenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 89611827
2-Methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 66583297
2-Methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 66583356
2-methoxyethyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(1-phenyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexanecarboxylate
CID 66583728
4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
CID 66583731
4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
CID 66583834
Ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
CID 68073562
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate
CID 68077663
2-Methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 68297974
Ethyl 4-((7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-chloropyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)methyl)cyclohexanecarboxylate
CID 86667836
Ethyl 2-(4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-chloropyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl)acetate
CID 86667837
CID 87058831
CID 87058831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The IUPAC name of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 157251087) is 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is CC1(C)OB(c2ccc(Cl)nc2)OC1(C)C.COCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.COCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.
What is the InChIKey of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is AWIWOJMQISTPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58ClN5O7Si2.C31H55IN4O7Si2.C11H15BClNO2/c1-44-15-17-48-35(43)36(49-18-16-45-2)13-11-28(12-14-36)31-23-33(42-34(40-31)30(25-39-42)29-9-10-32(37)38-24-29)41(26-46-19-21-50(3,4)5)27-47-20-22-51(6,7)8;1-38-13-15-42-30(37)31(43-16-14-39-2)11-9-25(10-12-31)27-21-28(36-29(34-27)26(32)22-33-36)35(23-40-17-19-44(3,4)5)24-41-18-20-45(6,7)8;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h9-10,23-25,28H,11-22,26-27H2,1-8H3;21-22,25H,9-20,23-24H2,1-8H3;5-7H,1-4H3.
What are the key properties of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 1782.90 g/mol, XLogP of 15.17, 42 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 157251087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).