H025-3280C Screening compound: 1,3-diethyl-7-methyl-8-{(E)-2-[4-(4-piperazinophenoxy)phenyl]-1-ethenyl}-3,7-dihydro-1H-purine-2,6-dione

H025-3280C Screening compound: 1,3-diethyl-7-methyl-8-{(E)-2-[4-(4-piperazinophenoxy)phenyl]-1-ethenyl}-3,7-dihydro-1H-purine-2,6-dione
H025-3280C Screening compound: 1,3-diethyl-7-methyl-8-{(E)-2-[4-(4-piperazinophenoxy)phenyl]-1-ethenyl}-3,7-dihydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound H025-3280C
1,3-diethyl-7-methyl-8-{(E)-2-[4-(4-piperazinophenoxy)phenyl]-1-ethenyl}-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

H025-3280C

Molecular Formula

C28H32N6O3 (C28 H32 N6 O3)

Compound Name

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

IUPAC name

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

SMILES

CCN(c1c(C(N2CC)=O)n(C)c(/C=C/c(cc3)ccc3Oc(cc3)ccc3N3CCNCC3)n1)C2=O

InChI

InChI=1S/C28H32N6O3/c1-4-33-26-25(27(35)34(5-2)28(33)36)31(3)24(30-26)15-8-20-6-11-22(12-7-20)37-23-13-9-21(10-14-23)32-18-16-29-17-19-32/h6-15,29H,4-5,16-19H2,1-3H3

InChI Key

BLYGIKYUGOOVMQ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

500.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.035

Distribution Coefficient, logD

2.709

Water Solubility, LogSw

-3.97

Polar Surface Area

66.569

Acid Dissociation Constant (pKa)

24.85

Base Dissociation Constant (pKb)

8.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.14

H025-3280C in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with H025-3280C chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H025-3280C?
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What is the minimum amount of H025-3280C you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H025-3280C
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H025-3280C
  • 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 H025-3280C available by request