(3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline

C48H63BBrN15O7Si2 — CID 159691015

About (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline

(3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline (PubChem CID 159691015) has the molecular formula C48H63BBrN15O7Si2 and a molecular weight of 1109.02 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline.

Molecular Properties

• Compound Name: (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline
• PubChem CID: 159691015
• Molecular Formula: C48H63BBrN15O7Si2
• Molecular Weight: 1109.02 g/mol
• Exact Mass: 1107.38
• IUPAC Name: (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline
• SMILES: COc1ncnc2c1c(-c1cccc(N)c1)nn2COCC[Si](C)(C)C.COc1ncnc2c1c(Br)nn2COCC[Si](C)(C)C.COc1ncnc2n[nH]c(-c3cccc(N)c3)c12.Nc1cccc(B(O)O)c1
• InChI: InChI=1S/C18H25N5O2Si.C12H19BrN4O2Si.C12H11N5O.C6H8BNO2/c1-24-18-15-16(13-6-5-7-14(19)10-13)22-23(17(15)20-11-21-18)12-25-8-9-26(2,3)4;1-18-12-9-10(13)16-17(11(9)14-7-15-12)8-19-5-6-20(2,3)4;1-18-12-9-10(7-3-2-4-8(13)5-7)16-17-11(9)14-6-15-12;8-6-3-1-2-5(4-6)7(9)10/h5-7,10-11H,8-9,12,19H2,1-4H3;7H,5-6,8H2,1-4H3;2-6H,13H2,1H3,(H,14,15,16,17);1-4,9-10H,8H2
• InChIKey: MWKIHLIINVTWEX-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 306.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.02
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline?

The IUPAC name of (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline (CID 159691015) is (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline.

What is the SMILES notation for (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline?

The canonical SMILES for (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline is COc1ncnc2c1c(-c1cccc(N)c1)nn2COCC[Si](C)(C)C.COc1ncnc2c1c(Br)nn2COCC[Si](C)(C)C.COc1ncnc2n[nH]c(-c3cccc(N)c3)c12.Nc1cccc(B(O)O)c1.

What is the InChIKey of (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline?

The InChIKey is MWKIHLIINVTWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2Si.C12H19BrN4O2Si.C12H11N5O.C6H8BNO2/c1-24-18-15-16(13-6-5-7-14(19)10-13)22-23(17(15)20-11-21-18)12-25-8-9-26(2,3)4;1-18-12-9-10(13)16-17(11(9)14-7-15-12)8-19-5-6-20(2,3)4;1-18-12-9-10(7-3-2-4-8(13)5-7)16-17-11(9)14-6-15-12;8-6-3-1-2-5(4-6)7(9)10/h5-7,10-11H,8-9,12,19H2,1-4H3;7H,5-6,8H2,1-4H3;2-6H,13H2,1H3,(H,14,15,16,17);1-4,9-10H,8H2.

What are the key properties of (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline?

(3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline has a molecular weight of 1109.02 g/mol, XLogP of 6.87, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)boronic acid;2-[(3-bromo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;3-(4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-3-yl)aniline;3-[4-methoxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]aniline is sourced from PubChem (CID 159691015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).