1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one

C28H27N5O2 — CID 135254895

About 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one

1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one (PubChem CID 135254895) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
• PubChem CID: 135254895
• Molecular Formula: C28H27N5O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.22
• IUPAC Name: 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)CC2CC21
• InChI: InChI=1S/C28H27N5O2/c1-3-23(34)33-21-15-18(21)16-22(33)27-31-24(25-26(29)30-13-14-32(25)27)17-9-11-20(12-10-17)28(2,35)19-7-5-4-6-8-19/h3-14,18,21-22,35H,1,15-16H2,2H3,(H2,29,30)
• InChIKey: UPDBAQYLSKJEIX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 96.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one (CID 135254895) is 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one is C=CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)CC2CC21.

What is the InChIKey of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one?

The InChIKey is UPDBAQYLSKJEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-3-23(34)33-21-15-18(21)16-22(33)27-31-24(25-26(29)30-13-14-32(25)27)17-9-11-20(12-10-17)28(2,35)19-7-5-4-6-8-19/h3-14,18,21-22,35H,1,15-16H2,2H3,(H2,29,30).

What are the key properties of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one?

1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one has a molecular weight of 465.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 135254895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).