5182-3420 Screening compound: 2-(4-{[(3,4-difluorophenyl)formamido]methanethioyl}piperazin-1-yl)-8-ethyl-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

5182-3420 Screening compound: 2-(4-{[(3,4-difluorophenyl)formamido]methanethioyl}piperazin-1-yl)-8-ethyl-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
5182-3420 Screening compound: 2-(4-{[(3,4-difluorophenyl)formamido]methanethioyl}piperazin-1-yl)-8-ethyl-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5182-3420
2-(4-{[(3,4-difluorophenyl)formamido]methanethioyl}piperazin-1-yl)-8-ethyl-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

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

5182-3420

Molecular Formula

C22H20F2N6O4S (C22 H20 F2 N6 O4 S)

Compound Name

2-(4-{[(3,4-difluorophenyl)formamido]methanethioyl}piperazin-1-yl)-8-ethyl-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

IUPAC name

2-(4-{[(34-difluorophenyl)formamido]methanethioyl}piperazin-1-yl)-8-ethyl-5-oxo-5H8H-pyrido[23-d]pyrimidine-6-carboxylic acid

SMILES

CCN(C=C1C(O)=O)c(nc(N(CC2)CCN2C(NC(c(cc2)cc(F)c2F)=O)=S)nc2)c2C1=O

InChI

InChI=1S/C22H20F2N6O4S/c1-2-28-11-14(20(33)34)17(31)13-10-25-21(26-18(13)28)29-5-7-30(8-6-29)22(35)27-19(32)12-3-4-15(23)16(24)9-12/h3-4,9-11H,2,5-8H2,1H3,(H,33,34)(H,27,32,35)

InChI Key

HREGVEAJKXHWDN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01994193

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.5

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.055

Distribution Coefficient, logD

-1.082

Water Solubility, LogSw

-2.56

Polar Surface Area

91.607

Acid Dissociation Constant (pKa)

5.27

Base Dissociation Constant (pKb)

0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

5182-3420 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 5182-3420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5182-3420?
Check Price and Availability of 5182-3420, 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 5182-3420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5182-3420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5182-3420
  • 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 5182-3420 available by request