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

C26H24N6O2 — CID 146177155

IUPAC1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H24N6O2/c1-2-21(33)32-17-14-20(29-15-17)23(32)26-30-22(24-25(27)28-12-13-31(24)26)16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h2-13,17,20,23,29H,1,14-15H2,(H2,27,28)/t17?,20-,23?/m0/s1
InChIKeyLFWCTIRKZLSWPZ-GTPZEUEISA-N
MW452.52 g/mol
LogP3.57
Rot. Bonds5

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]prop-2-en-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]prop-2-en-1-one (PubChem CID 146177155) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 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]prop-2-en-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]prop-2-en-1-one
PubChem CID146177155
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
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]prop-2-en-1-one
SMILESC=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H24N6O2/c1-2-21(33)32-17-14-20(29-15-17)23(32)26-30-22(24-25(27)28-12-13-31(24)26)16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h2-13,17,20,23,29H,1,14-15H2,(H2,27,28)/t17?,20-,23?/m0/s1
InChIKeyLFWCTIRKZLSWPZ-GTPZEUEISA-N
XLogP3.57
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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]prop-2-en-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]prop-2-en-1-one (CID 146177155) 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]prop-2-en-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]prop-2-en-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]prop-2-en-1-one is C=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]prop-2-en-1-one?
The InChIKey is LFWCTIRKZLSWPZ-GTPZEUEISA-N. The full InChI is InChI=1S/C26H24N6O2/c1-2-21(33)32-17-14-20(29-15-17)23(32)26-30-22(24-25(27)28-12-13-31(24)26)16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h2-13,17,20,23,29H,1,14-15H2,(H2,27,28)/t17?,20-,23?/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]prop-2-en-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]prop-2-en-1-one has a molecular weight of 452.52 g/mol, XLogP of 3.57, 5 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]prop-2-en-1-one is sourced from PubChem (CID 146177155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).