4130-5296 Screening compound: 7-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

4130-5296 Screening compound: 7-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
4130-5296 Screening compound: 7-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4130-5296
7-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-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

4130-5296

Molecular Formula

C19H21FN6O3 (C19 H21 FN6 O3)

Compound Name

7-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(CC(N(CC3)CCN3c(cc3)ccc3F)=O)cn1)C2=O

InChI

InChI=1S/C19H21FN6O3/c1-22-17-16(18(28)23(2)19(22)29)26(12-21-17)11-15(27)25-9-7-24(8-10-25)14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3

InChI Key

VVSXECXRCGPLHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01993440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.730

Distribution Coefficient, logD

0.730

Water Solubility, LogSw

-1.49

Polar Surface Area

62.613

Acid Dissociation Constant (pKa)

17.97

Base Dissociation Constant (pKb)

3.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

4130-5296 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 4130-5296 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4130-5296
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4130-5296
  • 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 4130-5296 available by request