L681-0078 Screening compound: 2-{6-benzyl-2-ethyl-5,7-dioxo-2H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[(furan-2-yl)methyl]acetamide

L681-0078 Screening compound: 2-{6-benzyl-2-ethyl-5,7-dioxo-2H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[(furan-2-yl)methyl]acetamide
L681-0078 Screening compound: 2-{6-benzyl-2-ethyl-5,7-dioxo-2H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[(furan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L681-0078
2-{6-benzyl-2-ethyl-5,7-dioxo-2H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-[(furan-2-yl)methyl]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

L681-0078

Molecular Formula

C21H21N5O4 (C21 H21 N5 O4)

Compound Name

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

IUPAC name

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

SMILES

CCn(cc1N(CC(NCc2ccco2)=O)C(N2Cc3ccccc3)=O)nc1C2=O

InChI

InChI=1S/C21H21N5O4/c1-2-24-13-17-19(23-24)20(28)26(12-15-7-4-3-5-8-15)21(29)25(17)14-18(27)22-11-16-9-6-10-30-16/h3-10,13H,2,11-12,14H2,1H3,(H,22,27)

InChI Key

DMEQTGTZKFWNBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15133287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.115

Distribution Coefficient, logD

2.115

Water Solubility, LogSw

-2.43

Polar Surface Area

78.626

Acid Dissociation Constant (pKa)

13.10

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

L681-0078 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 L681-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L681-0078?
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What is the minimum amount of L681-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L681-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L681-0078
  • 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 L681-0078 available by request