D226-0052 Screening compound: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

D226-0052 Screening compound: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
D226-0052 Screening compound: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D226-0052
7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-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

D226-0052

Molecular Formula

C20H25ClN6O3 (C20 H25 ClN6 O3)

Compound Name

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

IUPAC name

7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cccc3)c3Cl)c(N3CCN(CCO)CC3)n1)C2=O

InChI

InChI=1S/C20H25ClN6O3/c1-23-17-16(18(29)24(2)20(23)30)27(13-14-5-3-4-6-15(14)21)19(22-17)26-9-7-25(8-10-26)11-12-28/h3-6,28H,7-13H2,1-2H3

InChI Key

UIIIXYTVEJGURP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02982711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.91

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.521

Distribution Coefficient, logD

1.644

Water Solubility, LogSw

-2.71

Polar Surface Area

66.143

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

8.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

D226-0052 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with D226-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D226-0052?
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What is the minimum amount of D226-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D226-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D226-0052
  • 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 D226-0052 available by request