K781-3587 Screening compound: 5-(3-chloro-4-methylphenyl)-6-{[(3-nitrophenyl)methyl]sulfanyl}-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

K781-3587 Screening compound: 5-(3-chloro-4-methylphenyl)-6-{[(3-nitrophenyl)methyl]sulfanyl}-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
K781-3587 Screening compound: 5-(3-chloro-4-methylphenyl)-6-{[(3-nitrophenyl)methyl]sulfanyl}-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-3587
5-(3-chloro-4-methylphenyl)-6-{[(3-nitrophenyl)methyl]sulfanyl}-2H,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

K781-3587

Molecular Formula

C19H14ClN5O3S (C19 H14 ClN5 O3 S)

Compound Name

5-(3-chloro-4-methylphenyl)-6-{[(3-nitrophenyl)methyl]sulfanyl}-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

IUPAC name

5-(3-chloro-4-methylphenyl)-6-{[(3-nitrophenyl)methyl]sulfanyl}-2H4H5H-pyrazolo[34-d]pyrimidin-4-one

SMILES

Cc(ccc(N1C(SCc2cc([N+]([O-])=O)ccc2)=Nc2n[nH]cc2C1=O)c1)c1Cl

InChI

InChI=1S/C19H14ClN5O3S/c1-11-5-6-13(8-16(11)20)24-18(26)15-9-21-23-17(15)22-19(24)29-10-12-3-2-4-14(7-12)25(27)28/h2-9H,10H2,1H3,(H,21,23)

InChI Key

NZWYAPOKSIEFKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04063340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.87

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.469

Distribution Coefficient, logD

4.469

Water Solubility, LogSw

-4.64

Polar Surface Area

82.808

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

2.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

References: we are preparing a list of scientific research reports with K781-3587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-3587?
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What is the minimum amount of K781-3587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-3587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-3587
  • 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 K781-3587 available by request