V003-9939 Screening compound: 6-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(2-chlorophenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

V003-9939 Screening compound: 6-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(2-chlorophenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione
V003-9939 Screening compound: 6-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(2-chlorophenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-9939
6-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(2-chlorophenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-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

V003-9939

Molecular Formula

C26H28ClN5O3 (C26 H28 ClN5 O3)

Compound Name

6-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(2-chlorophenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

IUPAC name

6-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(2-chlorophenyl)-1-methyl-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidine-25-dione

SMILES

CN(C(CN1CC(N2CCN(Cc3ccccc3)CC2)=O)=C(C(c(cccc2)c2Cl)N2)C1=O)C2=O

InChI

InChI=1S/C26H28ClN5O3/c1-29-21-16-32(25(34)23(21)24(28-26(29)35)19-9-5-6-10-20(19)27)17-22(33)31-13-11-30(12-14-31)15-18-7-3-2-4-8-18/h2-10,24H,11-17H2,1H3,(H,28,35)/t24-/m1/s1

InChI Key

TVDJZMZMZXBUFG-XMMPIXPASA-N

MDL Number (MFCD)

MFCD19936634

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

493.99

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.822

Distribution Coefficient, logD

1.764

Water Solubility, LogSw

-2.54

Polar Surface Area

64.435

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

5.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

V003-9939 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with V003-9939 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-9939?
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What is the minimum amount of V003-9939 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-9939
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-9939
  • 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 V003-9939 available by request