(8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

C50H48Br2N16O2 — CID 157137270

About (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

(8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (PubChem CID 157137270) has the molecular formula C50H48Br2N16O2 and a molecular weight of 1064.85 g/mol. Its IUPAC name is (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.

Molecular Properties

• Compound Name: (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
• PubChem CID: 157137270
• Molecular Formula: C50H48Br2N16O2
• Molecular Weight: 1064.85 g/mol
• Exact Mass: 1062.25
• IUPAC Name: (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
• SMILES: Brc1ccc2nc3n(c2n1)[C@@H](c1ccccc1)CC3.O=C1NC[C@H]2CN(c3ncc(-c4ccc5nc6n(c5n4)[C@@H](c4ccccc4)CC6)cn3)CCN12.O=C1NC[C@H]2CN(c3ncc(Br)cn3)CCN12
• InChI: InChI=1S/C25H24N8O.C15H12BrN3.C10H12BrN5O/c34-25-28-14-18-15-31(10-11-32(18)25)24-26-12-17(13-27-24)19-6-7-20-23(30-19)33-21(8-9-22(33)29-20)16-4-2-1-3-5-16;16-13-8-6-11-15(18-13)19-12(7-9-14(19)17-11)10-4-2-1-3-5-10;11-7-3-12-9(13-4-7)15-1-2-16-8(6-15)5-14-10(16)17/h1-7,12-13,18,21H,8-11,14-15H2,(H,28,34);1-6,8,12H,7,9H2;3-4,8H,1-2,5-6H2,(H,14,17)/t18-,21+;12-;8-/m010/s1
• InChIKey: AJTNYGPYHSNINH-UINUCGBVSA-N
• XLogP: 6.82
• TPSA: 184.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.85
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?

The IUPAC name of (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (CID 157137270) is (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.

What is the SMILES notation for (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?

The canonical SMILES for (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is Brc1ccc2nc3n(c2n1)[C@@H](c1ccccc1)CC3.O=C1NC[C@H]2CN(c3ncc(-c4ccc5nc6n(c5n4)[C@@H](c4ccccc4)CC6)cn3)CCN12.O=C1NC[C@H]2CN(c3ncc(Br)cn3)CCN12.

What is the InChIKey of (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?

The InChIKey is AJTNYGPYHSNINH-UINUCGBVSA-N. The full InChI is InChI=1S/C25H24N8O.C15H12BrN3.C10H12BrN5O/c34-25-28-14-18-15-31(10-11-32(18)25)24-26-12-17(13-27-24)19-6-7-20-23(30-19)33-21(8-9-22(33)29-20)16-4-2-1-3-5-16;16-13-8-6-11-15(18-13)19-12(7-9-14(19)17-11)10-4-2-1-3-5-10;11-7-3-12-9(13-4-7)15-1-2-16-8(6-15)5-14-10(16)17/h1-7,12-13,18,21H,8-11,14-15H2,(H,28,34);1-6,8,12H,7,9H2;3-4,8H,1-2,5-6H2,(H,14,17)/t18-,21+;12-;8-/m010/s1.

What are the key properties of (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?

(8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene has a molecular weight of 1064.85 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is sourced from PubChem (CID 157137270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).