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

C27H23N5O2 — CID 135254904

IUPAC1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC2CC21c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23N5O2/c1-2-6-22(33)32-15-13-19-17-27(19,32)26-30-23(24-25(28)29-14-16-31(24)26)18-9-11-21(12-10-18)34-20-7-4-3-5-8-20/h3-5,7-12,14,16,19H,13,15,17H2,1H3,(H2,28,29)
InChIKeyIHDJKXAROAVZCR-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.24
Rot. Bonds4

About 1-[1-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one (PubChem CID 135254904) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
PubChem CID135254904
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC2CC21c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23N5O2/c1-2-6-22(33)32-15-13-19-17-27(19,32)26-30-23(24-25(28)29-14-16-31(24)26)18-9-11-21(12-10-18)34-20-7-4-3-5-8-20/h3-5,7-12,14,16,19H,13,15,17H2,1H3,(H2,28,29)
InChIKeyIHDJKXAROAVZCR-UHFFFAOYSA-N
XLogP4.24
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one (CID 135254904) is 1-[1-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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(Oc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?
The InChIKey is IHDJKXAROAVZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-2-6-22(33)32-15-13-19-17-27(19,32)26-30-23(24-25(28)29-14-16-31(24)26)18-9-11-21(12-10-18)34-20-7-4-3-5-8-20/h3-5,7-12,14,16,19H,13,15,17H2,1H3,(H2,28,29).
What are the key properties of 1-[1-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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 449.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-amino-1-(4-phenoxyphenyl)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 135254904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).