S690-2045 Screening compound: 2-(4-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine

S690-2045 Screening compound: 2-(4-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine
S690-2045 Screening compound: 2-(4-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S690-2045
2-(4-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine

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

S690-2045

Molecular Formula

C22H29N5O3S (C22 H29 N5 O3 S)

Compound Name

2-(4-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine

IUPAC name

2-(4-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine

SMILES

CS(N1CCC(Cc(cc2)ccc2C(N(CC2)CCN2c2ncccn2)=O)CC1)(=O)=O

InChI

InChI=1S/C22H29N5O3S/c1-31(29,30)27-11-7-19(8-12-27)17-18-3-5-20(6-4-18)21(28)25-13-15-26(16-14-25)22-23-9-2-10-24-22/h2-6,9-10,19H,7-8,11-17H2,1H3

InChI Key

JZMCORMHTXGKEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31966161

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.429

Distribution Coefficient, logD

2.429

Water Solubility, LogSw

-2.59

Polar Surface Area

69.713

Acid Dissociation Constant (pKa)

21.00

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S690-2045 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S690-2045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S690-2045?
Check Price and Availability of S690-2045, 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 S690-2045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S690-2045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S690-2045
  • 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 S690-2045 available by request