D226-0037 Screening compound: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

D226-0037 Screening compound: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
D226-0037 Screening compound: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D226-0037
7-[(2-chlorophenyl)methyl]-3-methyl-8-(piperazin-1-yl)-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

D226-0037

Molecular Formula

C17H19ClN6O2 (C17 H19 ClN6 O2)

Compound Name

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

IUPAC name

7-[(2-chlorophenyl)methyl]-3-methyl-8-(piperazin-1-yl)-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2)=O)n(Cc(cccc3)c3Cl)c(N3CCNCC3)n1)C2=O

InChI

InChI=1S/C17H19ClN6O2/c1-22-14-13(15(25)21-17(22)26)24(10-11-4-2-3-5-12(11)18)16(20-14)23-8-6-19-7-9-23/h2-5,19H,6-10H2,1H3,(H,21,25,26)

InChI Key

WMQWNGOCKCYSAY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01051739

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.83

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.038

Distribution Coefficient, logD

-0.432

Water Solubility, LogSw

-2.78

Polar Surface Area

66.572

Acid Dissociation Constant (pKa)

11.85

Base Dissociation Constant (pKb)

9.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

D226-0037 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 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 D226-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D226-0037?
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What is the minimum amount of D226-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D226-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D226-0037
  • 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 D226-0037 available by request