D077-0139 Screening compound: 6-(2-bromoethyl)-5-(4-tert-butylphenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione

D077-0139 Screening compound: 6-(2-bromoethyl)-5-(4-tert-butylphenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione
D077-0139 Screening compound: 6-(2-bromoethyl)-5-(4-tert-butylphenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D077-0139
6-(2-bromoethyl)-5-(4-tert-butylphenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-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

D077-0139

Molecular Formula

C20H24BrN3O2 (C20 H24 BrN3 O2)

Compound Name

6-(2-bromoethyl)-5-(4-tert-butylphenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione

IUPAC name

6-(2-bromoethyl)-5-(4-tert-butylphenyl)-13-dimethyl-1H2H3H4H6H-pyrrolo[34-d]pyrimidine-24-dione

SMILES

CC(C)(C)c(cc1)ccc1-c(n(CCBr)cc1N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C20H24BrN3O2/c1-20(2,3)14-8-6-13(7-9-14)17-16-15(12-24(17)11-10-21)22(4)19(26)23(5)18(16)25/h6-9,12H,10-11H2,1-5H3

InChI Key

GTQWNAPSFSEELL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09698758

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.33

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.447

Distribution Coefficient, logD

4.447

Water Solubility, LogSw

-4.33

Polar Surface Area

32.578

Acid Dissociation Constant (pKa)

26.74

Base Dissociation Constant (pKb)

-2.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

D077-0139 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with D077-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D077-0139?
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What is the minimum amount of D077-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D077-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D077-0139
  • 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 D077-0139 available by request