6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C54H60BBrN16O6 — CID 161131326

About 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161131326) has the molecular formula C54H60BBrN16O6 and a molecular weight of 1119.90 g/mol. Its IUPAC name is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-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]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161131326
• Molecular Formula: C54H60BBrN16O6
• Molecular Weight: 1119.90 g/mol
• Exact Mass: 1118.42
• IUPAC Name: 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Brc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.CC1(C)OB(c2cnn(CCOC3CCCCO3)c2)OC1(C)C.c1cnc2ccc(Cn3nnc4ncc(-c5cnn(CCOC6CCCCO6)c5)nc43)cc2c1
• InChI: InChI=1S/C24H24N8O2.C16H27BN2O4.C14H9BrN6/c1-2-10-33-22(5-1)34-11-9-31-16-19(13-27-31)21-14-26-23-24(28-21)32(30-29-23)15-17-6-7-20-18(12-17)4-3-8-25-20;1-15(2)16(3,4)23-17(22-15)13-11-18-19(12-13)8-10-21-14-7-5-6-9-20-14;15-12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11/h3-4,6-8,12-14,16,22H,1-2,5,9-11,15H2;11-12,14H,5-10H2,1-4H3;1-7H,8H2
• InChIKey: UMFOFTRFTIZYAC-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 229.78 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.90
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-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]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161131326) is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-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]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-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]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.CC1(C)OB(c2cnn(CCOC3CCCCO3)c2)OC1(C)C.c1cnc2ccc(Cn3nnc4ncc(-c5cnn(CCOC6CCCCO6)c5)nc43)cc2c1.

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

The InChIKey is UMFOFTRFTIZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2.C16H27BN2O4.C14H9BrN6/c1-2-10-33-22(5-1)34-11-9-31-16-19(13-27-31)21-14-26-23-24(28-21)32(30-29-23)15-17-6-7-20-18(12-17)4-3-8-25-20;1-15(2)16(3,4)23-17(22-15)13-11-18-19(12-13)8-10-21-14-7-5-6-9-20-14;15-12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11/h3-4,6-8,12-14,16,22H,1-2,5,9-11,15H2;11-12,14H,5-10H2,1-4H3;1-7H,8H2.

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

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1119.90 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161131326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).