S531-0652 Screening compound: 2-benzyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one

S531-0652 Screening compound: 2-benzyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
S531-0652 Screening compound: 2-benzyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0652
2-benzyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-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

S531-0652

Molecular Formula

C23H24N6O2 (C23 H24 N6 O2)

Compound Name

2-benzyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one

IUPAC name

2-benzyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H2H3H4H-pyrrolo[12-a]pyrazin-1-one

SMILES

O=C(C(Cn1c2ccc1)N(Cc1ccccc1)C2=O)N(CC1)CCN1c1ncccn1

InChI

InChI=1S/C23H24N6O2/c30-21(26-12-14-27(15-13-26)23-24-9-5-10-25-23)20-17-28-11-4-8-19(28)22(31)29(20)16-18-6-2-1-3-7-18/h1-11,20H,12-17H2/t20-/m0/s1

InChI Key

IEMKGEHJNCYNAW-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD29008604

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.235

Distribution Coefficient, logD

2.235

Water Solubility, LogSw

-2.34

Polar Surface Area

56.803

Acid Dissociation Constant (pKa)

19.82

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

S531-0652 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S531-0652 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0652?
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What is the minimum amount of S531-0652 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0652
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0652
  • 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 S531-0652 available by request