E989-0246 Screening compound: 1-(azepan-1-yl)-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}butane-1,4-dione

E989-0246 Screening compound: 1-(azepan-1-yl)-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}butane-1,4-dione
E989-0246 Screening compound: 1-(azepan-1-yl)-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}butane-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E989-0246
1-(azepan-1-yl)-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}butane-1,4-dione

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

E989-0246

Molecular Formula

C17H26N4O2 (C17 H26 N4 O2)

Compound Name

1-(azepan-1-yl)-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}butane-1,4-dione

IUPAC name

1-(azepan-1-yl)-4-{2-methyl-4H5H6H7H-pyrazolo[15-a]pyrimidin-4-yl}butane-14-dione

SMILES

Cc1nn(CCCN2C(CCC(N3CCCCCC3)=O)=O)c2c1

InChI

InChI=1S/C17H26N4O2/c1-14-13-15-20(11-6-12-21(15)18-14)17(23)8-7-16(22)19-9-4-2-3-5-10-19/h13H,2-12H2,1H3

InChI Key

WADXMEVMLWEOLO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14936336

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.232

Distribution Coefficient, logD

1.232

Water Solubility, LogSw

-1.48

Polar Surface Area

44.227

Acid Dissociation Constant (pKa)

22.33

Base Dissociation Constant (pKb)

1.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

70.59

E989-0246 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E989-0246 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E989-0246?
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What is the minimum amount of E989-0246 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E989-0246
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E989-0246
  • 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 E989-0246 available by request