C561-3251 Screening compound: 9-(2H-1,3-BENZODIOXOL-5-YL)-2-(4-FLUOROPHENYL)-7-METHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE

C561-3251 Screening compound: 9-(2H-1,3-BENZODIOXOL-5-YL)-2-(4-FLUOROPHENYL)-7-METHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE
C561-3251 Screening compound: 9-(2H-1,3-BENZODIOXOL-5-YL)-2-(4-FLUOROPHENYL)-7-METHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-3251
9-(2H-1,3-BENZODIOXOL-5-YL)-2-(4-FLUOROPHENYL)-7-METHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE

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

C561-3251

Molecular Formula

C20H14FN5O4 (C20 H14 FN5 O4)

Compound Name

9-(2H-1,3-BENZODIOXOL-5-YL)-2-(4-FLUOROPHENYL)-7-METHYL-8-OXO-8,9-DIHYDRO-7H-PURINE-6-CARBOXAMIDE

IUPAC name

n/a

SMILES

CN(c1c(C(N)=O)nc(-c(cc2)ccc2F)nc1N1c(cc2)cc3c2OCO3)C1=O

InChI

InChI=1S/C20H14FN5O4/c1-25-16-15(17(22)27)23-18(10-2-4-11(21)5-3-10)24-19(16)26(20(25)28)12-6-7-13-14(8-12)30-9-29-13/h2-8H,9H2,1H3,(H2,22,27)

InChI Key

KRVLZPLIJJPERP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26965107

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.303

Distribution Coefficient, logD

3.303

Water Solubility, LogSw

-3.62

Polar Surface Area

89.959

Acid Dissociation Constant (pKa)

13.04

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

C561-3251 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antimitotic Tubulin Library (17355 compounds)

Antiviral Annotated Library (21441 compounds)

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Kinases
  • Proteases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C561-3251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-3251?
Check Price and Availability of C561-3251, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C561-3251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-3251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-3251
  • 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 C561-3251 available by request