E961-1067 Screening compound: 2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[2-(4-chlorophenyl)ethyl]acetamide

E961-1067 Screening compound: 2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[2-(4-chlorophenyl)ethyl]acetamide
E961-1067 Screening compound: 2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[2-(4-chlorophenyl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E961-1067
2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[2-(4-chlorophenyl)ethyl]acetamide

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

E961-1067

Molecular Formula

C25H26ClN5O3 (C25 H26 ClN5 O3)

Compound Name

2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[2-(4-chlorophenyl)ethyl]acetamide

IUPAC name

2-{6-benzyl-1-ethyl-3-methyl-57-dioxo-1H4H5H6H7H-pyrazolo[43-d]pyrimidin-4-yl}-N-[2-(4-chlorophenyl)ethyl]acetamide

SMILES

CCn1nc(C)c(N(CC(NCCc(cc2)ccc2Cl)=O)C(N2Cc3ccccc3)=O)c1C2=O

InChI

InChI=1S/C25H26ClN5O3/c1-3-31-23-22(17(2)28-31)29(16-21(32)27-14-13-18-9-11-20(26)12-10-18)25(34)30(24(23)33)15-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H,27,32)

InChI Key

YLLXATIBQKTPDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27094857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.97

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.868

Distribution Coefficient, logD

2.868

Water Solubility, LogSw

-3.47

Polar Surface Area

70.656

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

-0.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

E961-1067 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E961-1067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E961-1067?
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What is the minimum amount of E961-1067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E961-1067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E961-1067
  • 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 E961-1067 available by request