4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

C33H26N6O4 — CID 175664944

IUPAC4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
SMILESCc1cncc(Oc2ccc(/C=N/OCc3ccc4nc(-c5ccccc5)c(Nc5ccc(C(=O)O)cc5)n4c3)cc2)n1
InChIInChI=1S/C33H26N6O4/c1-22-17-34-19-30(36-22)43-28-14-7-23(8-15-28)18-35-42-21-24-9-16-29-38-31(25-5-3-2-4-6-25)32(39(29)20-24)37-27-12-10-26(11-13-27)33(40)41/h2-20,37H,21H2,1H3,(H,40,41)/b35-18+
InChIKeyHHYBCWQFGORTQF-MWBNBJEGSA-N
MW570.61 g/mol
LogP6.88
Rot. Bonds10

About 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 175664944) has the molecular formula C33H26N6O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
PubChem CID175664944
Molecular FormulaC33H26N6O4
Molecular Weight570.61 g/mol
Exact Mass570.20
IUPAC Name4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
SMILESCc1cncc(Oc2ccc(/C=N/OCc3ccc4nc(-c5ccccc5)c(Nc5ccc(C(=O)O)cc5)n4c3)cc2)n1
InChIInChI=1S/C33H26N6O4/c1-22-17-34-19-30(36-22)43-28-14-7-23(8-15-28)18-35-42-21-24-9-16-29-38-31(25-5-3-2-4-6-25)32(39(29)20-24)37-27-12-10-26(11-13-27)33(40)41/h2-20,37H,21H2,1H3,(H,40,41)/b35-18+
InChIKeyHHYBCWQFGORTQF-MWBNBJEGSA-N
XLogP6.88
TPSA123.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 175664944) is 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is Cc1cncc(Oc2ccc(/C=N/OCc3ccc4nc(-c5ccccc5)c(Nc5ccc(C(=O)O)cc5)n4c3)cc2)n1.
What is the InChIKey of 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The InChIKey is HHYBCWQFGORTQF-MWBNBJEGSA-N. The full InChI is InChI=1S/C33H26N6O4/c1-22-17-34-19-30(36-22)43-28-14-7-23(8-15-28)18-35-42-21-24-9-16-29-38-31(25-5-3-2-4-6-25)32(39(29)20-24)37-27-12-10-26(11-13-27)33(40)41/h2-20,37H,21H2,1H3,(H,40,41)/b35-18+.
What are the key properties of 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 570.61 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[(E)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 175664944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).