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

C27H24N6O2 — CID 146177076

IUPAC1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H24N6O2/c1-2-6-22(34)33-18-15-21(30-16-18)24(33)27-31-23(25-26(28)29-13-14-32(25)27)17-9-11-20(12-10-17)35-19-7-4-3-5-8-19/h3-5,7-14,18,21,24,30H,15-16H2,1H3,(H2,28,29)/t18?,21-,24?/m0/s1
InChIKeyOZRCPVJFUJZWTL-VZQLXNMESA-N
MW464.53 g/mol
LogP3.41
Rot. Bonds4

About 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (PubChem CID 146177076) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
PubChem CID146177076
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H24N6O2/c1-2-6-22(34)33-18-15-21(30-16-18)24(33)27-31-23(25-26(28)29-13-14-32(25)27)17-9-11-20(12-10-17)35-19-7-4-3-5-8-19/h3-5,7-14,18,21,24,30H,15-16H2,1H3,(H2,28,29)/t18?,21-,24?/m0/s1
InChIKeyOZRCPVJFUJZWTL-VZQLXNMESA-N
XLogP3.41
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (CID 146177076) is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is CC#CC(=O)N1C2CN[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?
The InChIKey is OZRCPVJFUJZWTL-VZQLXNMESA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-6-22(34)33-18-15-21(30-16-18)24(33)27-31-23(25-26(28)29-13-14-32(25)27)17-9-11-20(12-10-17)35-19-7-4-3-5-8-19/h3-5,7-14,18,21,24,30H,15-16H2,1H3,(H2,28,29)/t18?,21-,24?/m0/s1.
What are the key properties of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one has a molecular weight of 464.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 146177076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).