D458-0491 Screening compound: 2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-ethylpiperazin-1-yl)ethan-1-one

D458-0491 Screening compound: 2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-ethylpiperazin-1-yl)ethan-1-one
D458-0491 Screening compound: 2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-ethylpiperazin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D458-0491
2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-ethylpiperazin-1-yl)ethan-1-one

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

D458-0491

Molecular Formula

C19H24N6OS (C19 H24 N6 OS)

Compound Name

2-[5,7-dimethyl-2-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-ethylpiperazin-1-yl)ethan-1-one

IUPAC name

2-[57-dimethyl-2-(thiophen-2-yl)-[124]triazolo[15-a]pyrimidin-6-yl]-1-(4-ethylpiperazin-1-yl)ethan-1-one

SMILES

CCN(CC1)CCN1C(Cc1c(C)n2nc(-c3cccs3)nc2nc1C)=O

InChI

InChI=1S/C19H24N6OS/c1-4-23-7-9-24(10-8-23)17(26)12-15-13(2)20-19-21-18(16-6-5-11-27-16)22-25(19)14(15)3/h5-6,11H,4,7-10,12H2,1-3H3

InChI Key

JOSNZWKOMDFJTN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27587775

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.824

Distribution Coefficient, logD

1.529

Water Solubility, LogSw

-2.15

Polar Surface Area

51.780

Acid Dissociation Constant (pKa)

12.55

Base Dissociation Constant (pKb)

7.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.40

D458-0491 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 D458-0491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D458-0491?
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What is the minimum amount of D458-0491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D458-0491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D458-0491
  • 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 D458-0491 available by request