K781-5850 Screening compound: 2-{[5-(4-bromophenyl)-4-imino-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-chlorophenyl)ethan-1-one

K781-5850 Screening compound: 2-{[5-(4-bromophenyl)-4-imino-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-chlorophenyl)ethan-1-one
K781-5850 Screening compound: 2-{[5-(4-bromophenyl)-4-imino-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-chlorophenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5850
2-{[5-(4-bromophenyl)-4-imino-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-chlorophenyl)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

K781-5850

Molecular Formula

C19H13BrClN5OS (C19 H13 BrClN5 OS)

Compound Name

2-{[5-(4-bromophenyl)-4-imino-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-chlorophenyl)ethan-1-one

IUPAC name

2-{[5-(4-bromophenyl)-4-imino-2H4H5H-pyrazolo[34-d]pyrimidin-6-yl]sulfanyl}-1-(4-chlorophenyl)ethan-1-one

SMILES

N=C1N(c(cc2)ccc2Br)C(SCC(c(cc2)ccc2Cl)=O)=Nc2n[nH]cc12

InChI

InChI=1S/C19H13BrClN5OS/c20-12-3-7-14(8-4-12)26-17(22)15-9-23-25-18(15)24-19(26)28-10-16(27)11-1-5-13(21)6-2-11/h1-9,22H,10H2,(H,23,25)

InChI Key

DGGJCCUTXKCBMH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.77

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.355

Distribution Coefficient, logD

-0.176

Water Solubility, LogSw

-4.64

Polar Surface Area

66.368

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

11.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.30

K781-5850 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 K781-5850 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5850?
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What is the minimum amount of K781-5850 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5850
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5850
  • 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 K781-5850 available by request