6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C40H38BBrN18O2 — CID 158980783

About 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158980783) has the molecular formula C40H38BBrN18O2 and a molecular weight of 893.58 g/mol. Its IUPAC name is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158980783
• Molecular Formula: C40H38BBrN18O2
• Molecular Weight: 893.58 g/mol
• Exact Mass: 892.27
• IUPAC Name: 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Brc1cnc2nnn(Cc3ccc4ncncc4c3)c2n1.Cn1cc(-c2cnc3nnn(Cc4ccc5ncncc5c4)c3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C17H13N9.C13H8BrN7.C10H17BN2O2/c1-25-9-13(6-21-25)15-7-19-16-17(22-15)26(24-23-16)8-11-2-3-14-12(4-11)5-18-10-20-14;14-11-5-16-12-13(18-11)21(20-19-12)6-8-1-2-10-9(3-8)4-15-7-17-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-7,9-10H,8H2,1H3;1-5,7H,6H2;6-7H,1-5H3
• InChIKey: JOYYHYFYZTWDHV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 218.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158980783) is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1cnc2nnn(Cc3ccc4ncncc4c3)c2n1.Cn1cc(-c2cnc3nnn(Cc4ccc5ncncc5c4)c3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is JOYYHYFYZTWDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N9.C13H8BrN7.C10H17BN2O2/c1-25-9-13(6-21-25)15-7-19-16-17(22-15)26(24-23-16)8-11-2-3-14-12(4-11)5-18-10-20-14;14-11-5-16-12-13(18-11)21(20-19-12)6-8-1-2-10-9(3-8)4-15-7-17-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-7,9-10H,8H2,1H3;1-5,7H,6H2;6-7H,1-5H3.

What are the key properties of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 893.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinazoline;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158980783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).