2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol

C29H27FN4O3 — CID 153276670

IUPAC2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
SMILESNCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
InChIInChI=1S/C29H27FN4O3/c30-23-15-20(7-12-27(23)37-14-4-13-31)17-25-29(36)34-18-26(21-8-10-22(35)11-9-21)32-24(28(34)33-25)16-19-5-2-1-3-6-19/h1-3,5-12,15,18,35-36H,4,13-14,16-17,31H2
InChIKeyUDSGFSDITASEPH-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.86
Rot. Bonds9

About 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol

2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (PubChem CID 153276670) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.

Molecular Properties

Compound Name2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
PubChem CID153276670
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
SMILESNCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
InChIInChI=1S/C29H27FN4O3/c30-23-15-20(7-12-27(23)37-14-4-13-31)17-25-29(36)34-18-26(21-8-10-22(35)11-9-21)32-24(28(34)33-25)16-19-5-2-1-3-6-19/h1-3,5-12,15,18,35-36H,4,13-14,16-17,31H2
InChIKeyUDSGFSDITASEPH-UHFFFAOYSA-N
XLogP4.86
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The IUPAC name of 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (CID 153276670) is 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.
What is the SMILES notation for 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The canonical SMILES for 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is NCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F.
What is the InChIKey of 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The InChIKey is UDSGFSDITASEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c30-23-15-20(7-12-27(23)37-14-4-13-31)17-25-29(36)34-18-26(21-8-10-22(35)11-9-21)32-24(28(34)33-25)16-19-5-2-1-3-6-19/h1-3,5-12,15,18,35-36H,4,13-14,16-17,31H2.
What are the key properties of 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol has a molecular weight of 498.56 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is sourced from PubChem (CID 153276670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).