1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

C28H25N5O2 — CID 146177024

IUPAC1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H25N5O2/c1-2-6-23(34)33-20-12-9-19(17-20)25(33)28-31-24(26-27(29)30-15-16-32(26)28)18-10-13-22(14-11-18)35-21-7-4-3-5-8-21/h3-5,7-8,10-11,13-16,19-20,25H,9,12,17H2,1H3,(H2,29,30)/t19-,20?,25?/m0/s1
InChIKeyCLWWXQHYXQVMCW-IXCHTMLJSA-N
MW463.54 g/mol
LogP4.85
Rot. Bonds4

About 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (PubChem CID 146177024) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
PubChem CID146177024
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H25N5O2/c1-2-6-23(34)33-20-12-9-19(17-20)25(33)28-31-24(26-27(29)30-15-16-32(26)28)18-10-13-22(14-11-18)35-21-7-4-3-5-8-21/h3-5,7-8,10-11,13-16,19-20,25H,9,12,17H2,1H3,(H2,29,30)/t19-,20?,25?/m0/s1
InChIKeyCLWWXQHYXQVMCW-IXCHTMLJSA-N
XLogP4.85
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.85
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-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?
The IUPAC name of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (CID 146177024) is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?
The InChIKey is CLWWXQHYXQVMCW-IXCHTMLJSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-2-6-23(34)33-20-12-9-19(17-20)25(33)28-31-24(26-27(29)30-15-16-32(26)28)18-10-13-22(14-11-18)35-21-7-4-3-5-8-21/h3-5,7-8,10-11,13-16,19-20,25H,9,12,17H2,1H3,(H2,29,30)/t19-,20?,25?/m0/s1.
What are the key properties of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?
1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one has a molecular weight of 463.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 146177024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).