K781-6525 Screening compound: 2-{[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

K781-6525 Screening compound: 2-{[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
K781-6525 Screening compound: 2-{[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-6525
2-{[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

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

K781-6525

Molecular Formula

C23H21ClN6O3S (C23 H21 ClN6 O3 S)

Compound Name

2-{[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

IUPAC name

2-{[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H4H5H-pyrazolo[34-d]pyrimidin-6-yl]sulfanyl}-N-(23-dihydro-14-benzodioxin-6-yl)acetamide

SMILES

Cc([nH]nc1N=C(N2c(cc3)cc(C)c3Cl)SCC(Nc(cc3)cc4c3OCCO4)=O)c1C2=N

InChI

InChI=1S/C23H21ClN6O3S/c1-12-9-15(4-5-16(12)24)30-21(25)20-13(2)28-29-22(20)27-23(30)34-11-19(31)26-14-3-6-17-18(10-14)33-8-7-32-17/h3-6,9-10,25H,7-8,11H2,1-2H3,(H,26,31)(H,28,29)

InChI Key

GSXXVWLKZOFRHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094463

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.98

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.465

Distribution Coefficient, logD

-1.468

Water Solubility, LogSw

-4.22

Polar Surface Area

91.741

Acid Dissociation Constant (pKa)

11.81

Base Dissociation Constant (pKb)

12.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

K781-6525 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 K781-6525 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-6525?
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What is the minimum amount of K781-6525 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-6525
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-6525
  • 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 K781-6525 available by request