5339-0322 Screening compound: 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

5339-0322 Screening compound: 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
5339-0322 Screening compound: 1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5339-0322
1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5339-0322

Molecular Formula

C22H21ClN4O3 (C22 H21 ClN4 O3)

Compound Name

1-[(2-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

1-[(2-chlorophenyl)methyl]-8-(34-dimethylphenoxy)-37-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

Cc(cc1)c(C)cc1Oc1nc(N(C)C(N(Cc(cccc2)c2Cl)C2=O)=O)c2n1C

InChI

InChI=1S/C22H21ClN4O3/c1-13-9-10-16(11-14(13)2)30-21-24-19-18(25(21)3)20(28)27(22(29)26(19)4)12-15-7-5-6-8-17(15)23/h5-11H,12H2,1-4H3

InChI Key

HXQZMXAPDUPSJT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01555587

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.89

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.013

Distribution Coefficient, logD

5.013

Water Solubility, LogSw

-5.13

Polar Surface Area

50.797

Acid Dissociation Constant (pKa)

26.15

Base Dissociation Constant (pKb)

3.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

5339-0322 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5339-0322 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 5339-0322 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5339-0322
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5339-0322
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5339-0322 available by request