V012-6516 Screening compound: 3-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-(2-methylpropyl)propanamide

V012-6516 Screening compound: 3-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-(2-methylpropyl)propanamide
V012-6516 Screening compound: 3-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-(2-methylpropyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V012-6516
3-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-(2-methylpropyl)propanamide

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

V012-6516

Molecular Formula

C22H27F3N4O3 (C22 H27 F3 N4 O3)

Compound Name

3-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-(2-methylpropyl)propanamide

IUPAC name

3-{1-ethyl-25-dioxo-4-[2-(trifluoromethyl)phenyl]-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidin-6-yl}-N-(2-methylpropyl)propanamide

SMILES

CCN(C(CN1CCC(NCC(C)C)=O)=C(C(c2c(C(F)(F)F)cccc2)N2)C1=O)C2=O

InChI

InChI=1S/C22H27F3N4O3/c1-4-29-16-12-28(10-9-17(30)26-11-13(2)3)20(31)18(16)19(27-21(29)32)14-7-5-6-8-15(14)22(23,24)25/h5-8,13,19H,4,9-12H2,1-3H3,(H,26,30)(H,27,32)/t19-/m1/s1

InChI Key

JWFRIKORAWAVDO-LJQANCHMSA-N

MDL Number (MFCD)

MFCD19805218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.498

Distribution Coefficient, logD

2.423

Water Solubility, LogSw

-2.97

Polar Surface Area

69.183

Acid Dissociation Constant (pKa)

8.13

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

V012-6516 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with V012-6516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V012-6516?
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What is the minimum amount of V012-6516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V012-6516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V012-6516
  • 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 V012-6516 available by request