4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane

C80H92BBrN12O11 — CID 158687218

About 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane

4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane (PubChem CID 158687218) has the molecular formula C80H92BBrN12O11 and a molecular weight of 1500.48 g/mol. Its IUPAC name is 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane
• PubChem CID: 158687218
• Molecular Formula: C80H92BBrN12O11
• Molecular Weight: 1500.48 g/mol
• Exact Mass: 1498.70
• IUPAC Name: 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane
• SMILES: CC.Nc1ncc(Br)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1.[2H]C1([2H])C=C(B2OC(C)(C)C(C)(C)O2)CC([2H])([2H])O1.[2H]C1([2H])C=C(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)cc3)n2)CC([2H])([2H])O1.[2H]C1([2H])CC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)cc3)n2)CC([2H])([2H])O1
• InChI: InChI=1S/C24H26N4O3.C24H24N4O3.C19H17BrN4O2.C11H19BO3.C2H6/c2*25-23-22(27-20(14-26-23)17-10-12-31-13-11-17)18-6-8-19(9-7-18)24(30)28-21(15-29)16-4-2-1-3-5-16;20-16-10-22-18(21)17(24-16)13-6-8-14(9-7-13)19(26)23-15(11-25)12-4-2-1-3-5-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-2/h1-9,14,17,21,29H,10-13,15H2,(H2,25,26)(H,28,30);1-10,14,21,29H,11-13,15H2,(H2,25,26)(H,28,30);1-10,15,25H,11H2,(H2,21,22)(H,23,26);5H,6-8H2,1-4H3;1-2H3/t2*21-;15-;;/m111../s1/i2*12D2,13D2;;7D2,8D2
• InChIKey: IFWUUHJNYBDIHO-GFYDVKJNSA-N
• XLogP: 12.02
• TPSA: 349.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1500.48
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	9
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 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane (CID 158687218) is 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane is CC.Nc1ncc(Br)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1.[2H]C1([2H])C=C(B2OC(C)(C)C(C)(C)O2)CC([2H])([2H])O1.[2H]C1([2H])C=C(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)cc3)n2)CC([2H])([2H])O1.[2H]C1([2H])CC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)cc3)n2)CC([2H])([2H])O1.

What is the InChIKey of 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane?

The InChIKey is IFWUUHJNYBDIHO-GFYDVKJNSA-N. The full InChI is InChI=1S/C24H26N4O3.C24H24N4O3.C19H17BrN4O2.C11H19BO3.C2H6/c2*25-23-22(27-20(14-26-23)17-10-12-31-13-11-17)18-6-8-19(9-7-18)24(30)28-21(15-29)16-4-2-1-3-5-16;20-16-10-22-18(21)17(24-16)13-6-8-14(9-7-13)19(26)23-15(11-25)12-4-2-1-3-5-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-2/h1-9,14,17,21,29H,10-13,15H2,(H2,25,26)(H,28,30);1-10,14,21,29H,11-13,15H2,(H2,25,26)(H,28,30);1-10,15,25H,11H2,(H2,21,22)(H,23,26);5H,6-8H2,1-4H3;1-2H3/t2*21-;15-;;/m111../s1/i2*12D2,13D2;;7D2,8D2;.

What are the key properties of 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane?

4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane has a molecular weight of 1500.48 g/mol, XLogP of 12.02, 18 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-6-bromopyrazin-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuteriooxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;ethane;4,4,5,5-tetramethyl-2-(2,2,6,6-tetradeuterio-3H-pyran-4-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158687218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).