1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one

C28H24N6O2 — CID 159686039

About 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one

1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one (PubChem CID 159686039) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
• PubChem CID: 159686039
• Molecular Formula: C28H24N6O2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.20
• IUPAC Name: 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC2CC21c1nc(-c2ccc(C(=O)Cc3ccccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C28H24N6O2/c1-2-5-23(36)34-14-11-20-17-28(20,34)27-32-24(25-26(29)31-13-15-33(25)27)19-9-7-18(8-10-19)22(35)16-21-6-3-4-12-30-21/h3-4,6-10,12-13,15,20H,11,14,16-17H2,1H3,(H2,29,31)
• InChIKey: MVUSYTFWUSYIRW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?

The IUPAC name of 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one (CID 159686039) is 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?

The canonical SMILES for 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one is CC#CC(=O)N1CCC2CC21c1nc(-c2ccc(C(=O)Cc3ccccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?

The InChIKey is MVUSYTFWUSYIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c1-2-5-23(36)34-14-11-20-17-28(20,34)27-32-24(25-26(29)31-13-15-33(25)27)19-9-7-18(8-10-19)22(35)16-21-6-3-4-12-30-21/h3-4,6-10,12-13,15,20H,11,14,16-17H2,1H3,(H2,29,31).

What are the key properties of 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?

1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one has a molecular weight of 476.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 159686039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).