ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid

C78H116BClN10O10Si4 — CID 159276585

About ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid

ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid (PubChem CID 159276585) has the molecular formula C78H116BClN10O10Si4 and a molecular weight of 1512.45 g/mol. Its IUPAC name is ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid.

Molecular Properties

• Compound Name: ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid
• PubChem CID: 159276585
• Molecular Formula: C78H116BClN10O10Si4
• Molecular Weight: 1512.45 g/mol
• Exact Mass: 1510.77
• IUPAC Name: ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid
• SMILES: CCOC(=O)C1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.CCOC(=O)C1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.OB(O)c1ccccc1
• InChI: InChI=1S/C39H57N5O4Si2.C33H52ClN5O4Si2.C6H7BO2/c1-8-48-39(45)32-16-14-30(15-17-32)24-34-25-37(43(28-46-20-22-49(2,3)4)29-47-21-23-50(5,6)7)44-38(42-34)35(27-41-44)33-18-19-36(40-26-33)31-12-10-9-11-13-31;1-8-43-33(40)26-11-9-25(10-12-26)19-28-20-31(39-32(37-28)29(22-36-39)27-13-14-30(34)35-21-27)38(23-41-15-17-44(2,3)4)24-42-16-18-45(5,6)7;8-7(9)6-4-2-1-3-5-6/h9-13,18-19,25-27,30,32H,8,14-17,20-24,28-29H2,1-7H3;13-14,20-22,25-26H,8-12,15-19,23-24H2,1-7H3;1-5,8-9H
• InChIKey: KYJOTWGNHHDXPE-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 222.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.45
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid?

The IUPAC name of ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid (CID 159276585) is ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid.

What is the SMILES notation for ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid?

The canonical SMILES for ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid is CCOC(=O)C1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.CCOC(=O)C1CCC(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.OB(O)c1ccccc1.

What is the InChIKey of ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid?

The InChIKey is KYJOTWGNHHDXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N5O4Si2.C33H52ClN5O4Si2.C6H7BO2/c1-8-48-39(45)32-16-14-30(15-17-32)24-34-25-37(43(28-46-20-22-49(2,3)4)29-47-21-23-50(5,6)7)44-38(42-34)35(27-41-44)33-18-19-36(40-26-33)31-12-10-9-11-13-31;1-8-43-33(40)26-11-9-25(10-12-26)19-28-20-31(39-32(37-28)29(22-36-39)27-13-14-30(34)35-21-27)38(23-41-15-17-44(2,3)4)24-42-16-18-45(5,6)7;8-7(9)6-4-2-1-3-5-6/h9-13,18-19,25-27,30,32H,8,14-17,20-24,28-29H2,1-7H3;13-14,20-22,25-26H,8-12,15-19,23-24H2,1-7H3;1-5,8-9H.

What are the key properties of ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid?

ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid has a molecular weight of 1512.45 g/mol, XLogP of 15.96, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate;phenylboronic acid is sourced from PubChem (CID 159276585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).