D049-0233 Screening compound: 2,6-dimethylphenyl {[7-(3-fluorophenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} ether

D049-0233 Screening compound: 2,6-dimethylphenyl {[7-(3-fluorophenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} ether
D049-0233 Screening compound: 2,6-dimethylphenyl {[7-(3-fluorophenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} ether alternative view

Chemical Structure Depiction of ChemDiv screening compound D049-0233
2,6-dimethylphenyl {[7-(3-fluorophenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} ether

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

D049-0233

Molecular Formula

C21H17FN6O (C21 H17 FN6 O)

Compound Name

2,6-dimethylphenyl {[7-(3-fluorophenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} ether

IUPAC name

4-[(26-dimethylphenoxy)methyl]-10-(3-fluorophenyl)-35681011-hexaazatricyclo[7.3.0.0^{26}]dodeca-1(9)24711-pentaene

SMILES

Cc1cccc(C)c1OCc1nn(cnc2c3cnn2-c2cccc(F)c2)c3n1

InChI

InChI=1S/C21H17FN6O/c1-13-5-3-6-14(2)19(13)29-11-18-25-21-17-10-24-28(16-8-4-7-15(22)9-16)20(17)23-12-27(21)26-18/h3-10,12H,11H2,1-2H3

InChI Key

XEPAFUIODLBCQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811577

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.351

Distribution Coefficient, logD

4.349

Water Solubility, LogSw

-4.44

Polar Surface Area

53.104

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

4.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

D049-0233 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D049-0233 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D049-0233?
Check Price and Availability of D049-0233, 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 D049-0233 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D049-0233
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D049-0233
  • 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 D049-0233 available by request