K781-5649 Screening compound: 6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(2-ethylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

K781-5649 Screening compound: 6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(2-ethylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
K781-5649 Screening compound: 6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(2-ethylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5649
6-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-5-(2-ethylphenyl)-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

K781-5649

Molecular Formula

C22H17BrN6O2S (C22 H17 BrN6 O2 S)

Compound Name

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

SMILES

CCc(cccc1)c1N1C(SCC(N=C(C=C2)N3C=C2Br)=CC3=O)=Nc([nH]nc2)c2C1=O

InChI

InChI=1S/C22H17BrN6O2S/c1-2-13-5-3-4-6-17(13)29-21(31)16-10-24-27-20(16)26-22(29)32-12-15-9-19(30)28-11-14(23)7-8-18(28)25-15/h3-11H,2,12H2,1H3,(H,24,27)

InChI Key

KQBVTTJCGLHXCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.836

Distribution Coefficient, logD

2.834

Water Solubility, LogSw

-3.42

Polar Surface Area

75.631

Acid Dissociation Constant (pKa)

9.27

Base Dissociation Constant (pKb)

3.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

K781-5649 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with K781-5649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5649?
Check Price and Availability of K781-5649, 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 K781-5649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5649
  • 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 K781-5649 available by request