V004-3336 Screening compound: 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-cyanoethyl)-N-propylacetamide

V004-3336 Screening compound: 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-cyanoethyl)-N-propylacetamide
V004-3336 Screening compound: 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-cyanoethyl)-N-propylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-3336
2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-cyanoethyl)-N-propylacetamide

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

V004-3336

Molecular Formula

C21H24ClN5O3 (C21 H24 ClN5 O3)

Compound Name

2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-cyanoethyl)-N-propylacetamide

IUPAC name

2-[4-(2-chlorophenyl)-1-methyl-25-dioxo-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidin-6-yl]-N-(2-cyanoethyl)-N-propylacetamide

SMILES

CCCN(CCC#N)C(CN(CC(N1C)=C2C(c(cccc3)c3Cl)NC1=O)C2=O)=O

InChI

InChI=1S/C21H24ClN5O3/c1-3-10-26(11-6-9-23)17(28)13-27-12-16-18(20(27)29)19(24-21(30)25(16)2)14-7-4-5-8-15(14)22/h4-5,7-8,19H,3,6,10-13H2,1-2H3,(H,24,30)/t19-/m1/s1

InChI Key

KASDRHWVVHZZKJ-LJQANCHMSA-N

MDL Number (MFCD)

MFCD19936622

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.91

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

1.018

Distribution Coefficient, logD

0.975

Water Solubility, LogSw

-2.61

Polar Surface Area

78.178

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

-1.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

V004-3336 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V004-3336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-3336?
Check Price and Availability of V004-3336, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V004-3336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-3336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-3336
  • 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 V004-3336 available by request