H025-3242 Screening compound: 1,3-diethyl-8-((E)-2-{4-[2-(4-isopropylpiperazino)-2-oxoethoxy]phenyl}-1-ethenyl)-7-methyl-3,7-dihydro-1H-purine-2,6-dione

H025-3242 Screening compound: 1,3-diethyl-8-((E)-2-{4-[2-(4-isopropylpiperazino)-2-oxoethoxy]phenyl}-1-ethenyl)-7-methyl-3,7-dihydro-1H-purine-2,6-dione
H025-3242 Screening compound: 1,3-diethyl-8-((E)-2-{4-[2-(4-isopropylpiperazino)-2-oxoethoxy]phenyl}-1-ethenyl)-7-methyl-3,7-dihydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound H025-3242
1,3-diethyl-8-((E)-2-{4-[2-(4-isopropylpiperazino)-2-oxoethoxy]phenyl}-1-ethenyl)-7-methyl-3,7-dihydro-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

H025-3242

Molecular Formula

C27H36N6O4 (C27 H36 N6 O4)

Compound Name

1,3-diethyl-8-((E)-2-{4-[2-(4-isopropylpiperazino)-2-oxoethoxy]phenyl}-1-ethenyl)-7-methyl-3,7-dihydro-1H-purine-2,6-dione

IUPAC name

13-diethyl-7-methyl-8-[(1E)-2-(4-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethoxy}phenyl)ethenyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

CCN(c1c(C(N2CC)=O)n(C)c(/C=C/c(cc3)ccc3OCC(N(CC3)CCN3C(C)C)=O)n1)C2=O

InChI

InChI=1S/C27H36N6O4/c1-6-32-25-24(26(35)33(7-2)27(32)36)29(5)22(28-25)13-10-20-8-11-21(12-9-20)37-18-23(34)31-16-14-30(15-17-31)19(3)4/h8-13,19H,6-7,14-18H2,1-5H3

InChI Key

YRWMEVFPIXHAFW-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.493

Distribution Coefficient, logD

2.007

Water Solubility, LogSw

-2.53

Polar Surface Area

71.893

Acid Dissociation Constant (pKa)

24.85

Base Dissociation Constant (pKb)

7.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.15

H025-3242 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with H025-3242 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H025-3242?
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What is the minimum amount of H025-3242 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H025-3242
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H025-3242
  • 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 H025-3242 available by request