K781-5637 Screening compound: 6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(4-methoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

K781-5637 Screening compound: 6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(4-methoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
K781-5637 Screening compound: 6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(4-methoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5637
6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(4-methoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-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

K781-5637

Molecular Formula

C21H15BrN6O3S (C21 H15 BrN6 O3 S)

Compound Name

6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(4-methoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

IUPAC name

6-[({7-bromo-4-oxo-4H-pyrido[12-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(4-methoxyphenyl)-1H4H5H-pyrazolo[34-d]pyrimidin-4-one

SMILES

COc(cc1)ccc1N1C(SCC(N=C(C=C2)N3C=C2Br)=CC3=O)=Nc([nH]nc2)c2C1=O

InChI

InChI=1S/C21H15BrN6O3S/c1-31-15-5-3-14(4-6-15)28-20(30)16-9-23-26-19(16)25-21(28)32-11-13-8-18(29)27-10-12(22)2-7-17(27)24-13/h2-10H,11H2,1H3,(H,23,26)

InChI Key

URMIGARECRJRSU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094293

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

511.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.018

Distribution Coefficient, logD

2.017

Water Solubility, LogSw

-2.61

Polar Surface Area

83.476

Acid Dissociation Constant (pKa)

9.27

Base Dissociation Constant (pKb)

2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

K781-5637 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with K781-5637 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5637?
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What is the minimum amount of K781-5637 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5637
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5637
  • 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 K781-5637 available by request