4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

C86H80Br3N15O8Si2 — CID 159618198

About 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 159618198) has the molecular formula C86H80Br3N15O8Si2 and a molecular weight of 1747.57 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

• Compound Name: 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
• PubChem CID: 159618198
• Molecular Formula: C86H80Br3N15O8Si2
• Molecular Weight: 1747.57 g/mol
• Exact Mass: 1743.34
• IUPAC Name: 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1.COC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)cc1.Nc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C37H46BrN5O4Si2.C25H18BrN5O2.C24H16BrN5O2/c1-45-37(44)29-15-13-28(14-16-29)34-33(38)36(42(25-46-19-21-48(2,3)4)26-47-20-22-49(5,6)7)43-35(41-34)31(24-40-43)30-17-18-32(39-23-30)27-11-9-8-10-12-27;1-33-25(32)17-9-7-16(8-10-17)22-21(26)23(27)31-24(30-22)19(14-29-31)18-11-12-20(28-13-18)15-5-3-2-4-6-15;25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14/h8-18,23-24H,19-22,25-26H2,1-7H3;2-14H,27H2,1H3;1-13H,26H2,(H,31,32)
• InChIKey: MNOBUCQSDPBGNZ-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 292.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.57
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

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

The IUPAC name of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 159618198) is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

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

The canonical SMILES for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is COC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1.COC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)cc1.Nc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?

The InChIKey is MNOBUCQSDPBGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46BrN5O4Si2.C25H18BrN5O2.C24H16BrN5O2/c1-45-37(44)29-15-13-28(14-16-29)34-33(38)36(42(25-46-19-21-48(2,3)4)26-47-20-22-49(5,6)7)43-35(41-34)31(24-40-43)30-17-18-32(39-23-30)27-11-9-8-10-12-27;1-33-25(32)17-9-7-16(8-10-17)22-21(26)23(27)31-24(30-22)19(14-29-31)18-11-12-20(28-13-18)15-5-3-2-4-6-15;25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14/h8-18,23-24H,19-22,25-26H2,1-7H3;2-14H,27H2,1H3;1-13H,26H2,(H,31,32).

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

4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 1747.57 g/mol, XLogP of 19.53, 23 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;methyl 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 159618198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).