ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid

C74H112BIN10O10Si4 — CID 157107671

About ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid

ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid (PubChem CID 157107671) has the molecular formula C74H112BIN10O10Si4 and a molecular weight of 1551.83 g/mol. Its IUPAC name is ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid.

Molecular Properties

• Compound Name: ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid
• PubChem CID: 157107671
• Molecular Formula: C74H112BIN10O10Si4
• Molecular Weight: 1551.83 g/mol
• Exact Mass: 1550.68
• IUPAC Name: ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid
• SMILES: CCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.CCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)C1.OB(O)c1cnc2ccccc2c1
• InChI: InChI=1S/C37H55N5O4Si2.C28H49IN4O4Si2.C9H8BNO2/c1-8-46-36(43)21-28-12-11-14-29(20-28)34-23-35(41(26-44-16-18-47(2,3)4)27-45-17-19-48(5,6)7)42-37(40-34)32(25-39-42)31-22-30-13-9-10-15-33(30)38-24-31;1-8-37-27(34)17-22-10-9-11-23(16-22)25-18-26(33-28(31-25)24(29)19-30-33)32(20-35-12-14-38(2,3)4)21-36-13-15-39(5,6)7;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h9-10,13,15,22-25,28-29H,8,11-12,14,16-21,26-27H2,1-7H3;18-19,22-23H,8-17,20-21H2,1-7H3;1-6,12-13H
• InChIKey: AGMHHGHSYLPVAT-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 222.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.83
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid?

The IUPAC name of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid (CID 157107671) is ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid.

What is the SMILES notation for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid?

The canonical SMILES for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid is CCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.CCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)C1.OB(O)c1cnc2ccccc2c1.

What is the InChIKey of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid?

The InChIKey is AGMHHGHSYLPVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O4Si2.C28H49IN4O4Si2.C9H8BNO2/c1-8-46-36(43)21-28-12-11-14-29(20-28)34-23-35(41(26-44-16-18-47(2,3)4)27-45-17-19-48(5,6)7)42-37(40-34)32(25-39-42)31-22-30-13-9-10-15-33(30)38-24-31;1-8-37-27(34)17-22-10-9-11-23(16-22)25-18-26(33-28(31-25)24(29)19-30-33)32(20-35-12-14-38(2,3)4)21-36-13-15-39(5,6)7;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h9-10,13,15,22-25,28-29H,8,11-12,14,16-21,26-27H2,1-7H3;18-19,22-23H,8-17,20-21H2,1-7H3;1-6,12-13H.

What are the key properties of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid?

ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid has a molecular weight of 1551.83 g/mol, XLogP of 15.51, 32 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid is sourced from PubChem (CID 157107671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).