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

C32H33FN4O3 — CID 146226111

IUPAC2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
SMILESNCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
InChIInChI=1S/C32H33FN4O3/c33-26-18-23(10-15-30(26)40-17-7-2-1-6-16-34)20-28-32(39)37-21-29(24-11-13-25(38)14-12-24)35-27(31(37)36-28)19-22-8-4-3-5-9-22/h3-5,8-15,18,21,38-39H,1-2,6-7,16-17,19-20,34H2
InChIKeyLHWNFSMFGSUYKF-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.03
Rot. Bonds12

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

2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (PubChem CID 146226111) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.

Molecular Properties

Compound Name2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
PubChem CID146226111
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC Name2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
SMILESNCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
InChIInChI=1S/C32H33FN4O3/c33-26-18-23(10-15-30(26)40-17-7-2-1-6-16-34)20-28-32(39)37-21-29(24-11-13-25(38)14-12-24)35-27(31(37)36-28)19-22-8-4-3-5-9-22/h3-5,8-15,18,21,38-39H,1-2,6-7,16-17,19-20,34H2
InChIKeyLHWNFSMFGSUYKF-UHFFFAOYSA-N
XLogP6.03
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.03
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-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The IUPAC name of 2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (CID 146226111) is 2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.
What is the SMILES notation for 2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The canonical SMILES for 2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is NCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F.
What is the InChIKey of 2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The InChIKey is LHWNFSMFGSUYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c33-26-18-23(10-15-30(26)40-17-7-2-1-6-16-34)20-28-32(39)37-21-29(24-11-13-25(38)14-12-24)35-27(31(37)36-28)19-22-8-4-3-5-9-22/h3-5,8-15,18,21,38-39H,1-2,6-7,16-17,19-20,34H2.
What are the key properties of 2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol has a molecular weight of 540.64 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is sourced from PubChem (CID 146226111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).