chempirical

2-(4-((5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino)butoxy)acetic acid

C25H29N3O3CAS 475085-57-5419.53 g/mol

Open in Covalent MOL file
NOOHONN
Carboxylic acidEtherTertiary amine

Properties

Molecular formula
C25H29N3O3
Molar mass
419.53 g/mol
Exact mass
419.2209 Da
logP
4.91Crippen estimate
Polar surface area
75.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
11

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
475085-57-5
SMILES
CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey
OJQMKCBWYCWFPU-UHFFFAOYSA-N
InChI
InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)

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Names and synonyms

8 names
  • 2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]acetic acid
  • Acetic acid, 2-[4-[(5,6-diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-
  • Acetic acid, [4-[(5,6-diphenylpyrazinyl)(1-methylethyl)amino]butoxy]-
  • MRE 269
  • ACT 333679
  • [4-[(5,6-Diphenylpyrazin-2-yl)(isopropyl)amino]butoxy]acetic acid
  • 2-[4-[(5,6-Diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy]acetic acid
  • 2-(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid

Work with 2-(4-((5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino)butoxy)acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)acetamide475086-01-269 % similar 4-((5,6-Diphenyl-Pyrazin-2-yl)(isopropyl)amino)butan-1-ol475086-75-063 % similar Polyethylene glycol carboxymethyl lauryl ether sodium salt33939-64-936 % similar (-)-Cetirizine130018-77-835 % similar Cetirizine83881-51-035 % similar (Benzyloxy)acetic acid30379-55-635 % similar Butoxyacetic acid2516-93-034 % similar 2-(4-Phenylphenoxy)acetic acid13333-86-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Pd-L1 inhibitor 11675203-84-5

Elsewhere

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