8004-0665 Screening compound: 2,6-diamino-4-(3-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

8004-0665 Screening compound: 2,6-diamino-4-(3-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
8004-0665 Screening compound: 2,6-diamino-4-(3-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-0665
2,6-diamino-4-(3-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

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

8004-0665

Molecular Formula

C13H9FN4S (C13 H9 FN4 S)

Compound Name

2,6-diamino-4-(3-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

IUPAC name

26-diamino-4-(3-fluorophenyl)-4H-thiopyran-35-dicarbonitrile

SMILES

NC(SC(N)=C(C1c2cc(F)ccc2)C#N)=C1C#N

InChI

InChI=1S/C13H9FN4S/c14-8-3-1-2-7(4-8)11-9(5-15)12(17)19-13(18)10(11)6-16/h1-4,11H,17-18H2

InChI Key

FWDQVGPHMFCMGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00486959

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

272.31

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.569

Distribution Coefficient, logD

1.569

Water Solubility, LogSw

-1.61

Polar Surface Area

74.422

Acid Dissociation Constant (pKa)

12.92

Base Dissociation Constant (pKb)

-4.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.69

8004-0665 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8004-0665 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-0665?
Check Price and Availability of 8004-0665, 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 8004-0665 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-0665
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-0665
  • 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 8004-0665 available by request