2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde

C24H21FN4O2 — CID 89103650

IUPAC2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde
SMILESCC1(O)CC(c2nc(-c3ccc(-c4ccccc4C=O)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C24H21FN4O2/c1-24(31)11-16(12-24)23-28-20(21-22(26)27-8-9-29(21)23)18-7-6-14(10-19(18)25)17-5-3-2-4-15(17)13-30/h2-10,13,16,31H,11-12H2,1H3,(H2,26,27)
InChIKeyBZFNHKSAPZUYST-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.23
Rot. Bonds4

About 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde

2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde (PubChem CID 89103650) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde
PubChem CID89103650
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde
SMILESCC1(O)CC(c2nc(-c3ccc(-c4ccccc4C=O)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C24H21FN4O2/c1-24(31)11-16(12-24)23-28-20(21-22(26)27-8-9-29(21)23)18-7-6-14(10-19(18)25)17-5-3-2-4-15(17)13-30/h2-10,13,16,31H,11-12H2,1H3,(H2,26,27)
InChIKeyBZFNHKSAPZUYST-UHFFFAOYSA-N
XLogP4.23
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde?
The IUPAC name of 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde (CID 89103650) is 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde.
What is the SMILES notation for 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde?
The canonical SMILES for 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde is CC1(O)CC(c2nc(-c3ccc(-c4ccccc4C=O)cc3F)c3c(N)nccn23)C1.
What is the InChIKey of 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde?
The InChIKey is BZFNHKSAPZUYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-24(31)11-16(12-24)23-28-20(21-22(26)27-8-9-29(21)23)18-7-6-14(10-19(18)25)17-5-3-2-4-15(17)13-30/h2-10,13,16,31H,11-12H2,1H3,(H2,26,27).
What are the key properties of 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde?
2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde has a molecular weight of 416.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]benzaldehyde is sourced from PubChem (CID 89103650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).