2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid

C27H25N3O3 — CID 18452637

IUPAC2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid
SMILESCN(CCc1cccc(OCC(=O)O)c1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C27H25N3O3/c1-30(16-15-20-9-8-14-23(17-20)33-19-25(31)32)24-18-28-26(21-10-4-2-5-11-21)27(29-24)22-12-6-3-7-13-22/h2-14,17-18H,15-16,19H2,1H3,(H,31,32)
InChIKeyIIZNVFDSFGYRQE-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.95
Rot. Bonds9

About 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid

2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid (PubChem CID 18452637) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid
PubChem CID18452637
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid
SMILESCN(CCc1cccc(OCC(=O)O)c1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C27H25N3O3/c1-30(16-15-20-9-8-14-23(17-20)33-19-25(31)32)24-18-28-26(21-10-4-2-5-11-21)27(29-24)22-12-6-3-7-13-22/h2-14,17-18H,15-16,19H2,1H3,(H,31,32)
InChIKeyIIZNVFDSFGYRQE-UHFFFAOYSA-N
XLogP4.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid (CID 18452637) is 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid is CN(CCc1cccc(OCC(=O)O)c1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid?
The InChIKey is IIZNVFDSFGYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-30(16-15-20-9-8-14-23(17-20)33-19-25(31)32)24-18-28-26(21-10-4-2-5-11-21)27(29-24)22-12-6-3-7-13-22/h2-14,17-18H,15-16,19H2,1H3,(H,31,32).
What are the key properties of 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid?
2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid has a molecular weight of 439.52 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 18452637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).