2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine

C56H56BBrN14O4 — CID 158405404

About 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine

2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine (PubChem CID 158405404) has the molecular formula C56H56BBrN14O4 and a molecular weight of 1079.87 g/mol. Its IUPAC name is 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine
• PubChem CID: 158405404
• Molecular Formula: C56H56BBrN14O4
• Molecular Weight: 1079.87 g/mol
• Exact Mass: 1078.39
• IUPAC Name: 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine
• SMILES: Brc1cnccn1.CC1=NCc2ncc(-c3cnccn3)cc21.COc1ccc(Cn2nc(C)c3cc(-c4cnccn4)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
• InChI: InChI=1S/C21H26BN3O3.C19H17N5O.C12H10N4.C4H3BrN2/c1-14-18-11-16(22-27-20(2,3)21(4,5)28-22)12-23-19(18)25(24-14)13-15-7-9-17(26-6)10-8-15;1-13-17-9-15(18-11-20-7-8-21-18)10-22-19(17)24(23-13)12-14-3-5-16(25-2)6-4-14;1-8-10-4-9(5-16-12(10)7-15-8)11-6-13-2-3-14-11;5-4-3-6-1-2-7-4/h7-12H,13H2,1-6H3;3-11H,12H2,1-2H3;2-6H,7H2,1H3;1-3H
• InChIKey: GYPYMVZCZXCSCB-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 200.93 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.87
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine?

The IUPAC name of 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine (CID 158405404) is 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine.

What is the SMILES notation for 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine?

The canonical SMILES for 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine is Brc1cnccn1.CC1=NCc2ncc(-c3cnccn3)cc21.COc1ccc(Cn2nc(C)c3cc(-c4cnccn4)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.

What is the InChIKey of 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine?

The InChIKey is GYPYMVZCZXCSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BN3O3.C19H17N5O.C12H10N4.C4H3BrN2/c1-14-18-11-16(22-27-20(2,3)21(4,5)28-22)12-23-19(18)25(24-14)13-15-7-9-17(26-6)10-8-15;1-13-17-9-15(18-11-20-7-8-21-18)10-22-19(17)24(23-13)12-14-3-5-16(25-2)6-4-14;1-8-10-4-9(5-16-12(10)7-15-8)11-6-13-2-3-14-11;5-4-3-6-1-2-7-4/h7-12H,13H2,1-6H3;3-11H,12H2,1-2H3;2-6H,7H2,1H3;1-3H.

What are the key properties of 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine?

2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine has a molecular weight of 1079.87 g/mol, XLogP of 9.45, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyrazine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrazin-2-ylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;5-methyl-3-pyrazin-2-yl-7H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 158405404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).