D458-0499 Screening compound: N-benzyl-2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide

D458-0499 Screening compound: N-benzyl-2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide
D458-0499 Screening compound: N-benzyl-2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D458-0499
N-benzyl-2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide

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

D458-0499

Molecular Formula

C21H21N5OS (C21 H21 N5 OS)

Compound Name

N-benzyl-2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide

IUPAC name

N-benzyl-2-[57-dimethyl-2-(thiophen-2-yl)-[124]triazolo[15-a]pyrimidin-6-yl]-N-methylacetamide

SMILES

Cc1c(CC(N(C)Cc2ccccc2)=O)c(C)nc2nc(-c3cccs3)nn12

InChI

InChI=1S/C21H21N5OS/c1-14-17(12-19(27)25(3)13-16-8-5-4-6-9-16)15(2)26-21(22-14)23-20(24-26)18-10-7-11-28-18/h4-11H,12-13H2,1-3H3

InChI Key

ZWVJMHMEFFYZSI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27587782

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.593

Distribution Coefficient, logD

3.593

Water Solubility, LogSw

-3.80

Polar Surface Area

47.746

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

2.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D458-0499 in Drug Discovery

Included in Screening Libraries

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 D458-0499 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D458-0499?
Check Price and Availability of D458-0499, 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 D458-0499 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D458-0499
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D458-0499
  • 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 D458-0499 available by request