2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate

C95H106Br3N15O13Si2 — CID 158000111

About 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate

2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate (PubChem CID 158000111) has the molecular formula C95H106Br3N15O13Si2 and a molecular weight of 1961.87 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate.

Molecular Properties

• Compound Name: 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate
• PubChem CID: 158000111
• Molecular Formula: C95H106Br3N15O13Si2
• Molecular Weight: 1961.87 g/mol
• Exact Mass: 1957.52
• IUPAC Name: 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate
• SMILES: CCOC(=O)C(OC(C)=O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCOC(=O)C(OC(C)=O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(C2CCC(C(=O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C41H56BrN5O6Si2.C29H28BrN5O4.C25H22BrN5O3/c1-9-52-41(49)38(53-29(2)48)32-17-15-31(16-18-32)37-36(42)40(46(27-50-21-23-54(3,4)5)28-51-22-24-55(6,7)8)47-39(45-37)34(26-44-47)33-19-20-35(43-25-33)30-13-11-10-12-14-30;1-3-38-29(37)26(39-17(2)36)20-11-9-19(10-12-20)25-24(30)27(31)35-28(34-25)22(16-33-35)21-13-14-23(32-15-21)18-7-5-4-6-8-18;26-20-21(15-6-8-16(9-7-15)22(32)25(33)34)30-24-18(13-29-31(24)23(20)27)17-10-11-19(28-12-17)14-4-2-1-3-5-14/h10-14,19-20,25-26,31H,9,15-18,21-24,27-28H2,1-8H3;4-8,13-16,19H,3,9-12,31H2,1-2H3;1-5,10-13,15-16H,6-9,27H2,(H,33,34)/b38-32-;26-20-
• InChIKey: FDPZDTBNCIWFHO-LHCZALEFSA-N
• XLogP: 20.26
• TPSA: 362.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.87
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate?

The IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate (CID 158000111) is 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate.

What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate?

The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate is CCOC(=O)C(OC(C)=O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCOC(=O)C(OC(C)=O)=C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(C2CCC(C(=O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate?

The InChIKey is FDPZDTBNCIWFHO-LHCZALEFSA-N. The full InChI is InChI=1S/C41H56BrN5O6Si2.C29H28BrN5O4.C25H22BrN5O3/c1-9-52-41(49)38(53-29(2)48)32-17-15-31(16-18-32)37-36(42)40(46(27-50-21-23-54(3,4)5)28-51-22-24-55(6,7)8)47-39(45-37)34(26-44-47)33-19-20-35(43-25-33)30-13-11-10-12-14-30;1-3-38-29(37)26(39-17(2)36)20-11-9-19(10-12-20)25-24(30)27(31)35-28(34-25)22(16-33-35)21-13-14-23(32-15-21)18-7-5-4-6-8-18;26-20-21(15-6-8-16(9-7-15)22(32)25(33)34)30-24-18(13-29-31(24)23(20)27)17-10-11-19(28-12-17)14-4-2-1-3-5-14/h10-14,19-20,25-26,31H,9,15-18,21-24,27-28H2,1-8H3;4-8,13-16,19H,3,9-12,31H2,1-2H3;1-5,10-13,15-16H,6-9,27H2,(H,33,34)/b38-32-;26-20-;.

What are the key properties of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate?

2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate has a molecular weight of 1961.87 g/mol, XLogP of 20.26, 28 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid;ethyl 2-acetyloxy-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate;ethyl 2-acetyloxy-2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]acetate is sourced from PubChem (CID 158000111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).