V004-7236 Screening compound: 2-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methyl-N-[(pyridin-4-yl)methyl]pentanamide

V004-7236 Screening compound: 2-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methyl-N-[(pyridin-4-yl)methyl]pentanamide
V004-7236 Screening compound: 2-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methyl-N-[(pyridin-4-yl)methyl]pentanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-7236
2-{1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methyl-N-[(pyridin-4-yl)methyl]pentanamide

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

V004-7236

Molecular Formula

C27H30F3N5O3 (C27 H30 F3 N5 O3)

Compound Name

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

IUPAC name

2-{1-ethyl-25-dioxo-4-[2-(trifluoromethyl)phenyl]-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidin-6-yl}-4-methyl-N-[(pyridin-4-yl)methyl]pentanamide

SMILES

CCN(C(CN1C(CC(C)C)C(NCc2ccncc2)=O)=C(C(c2c(C(F)(F)F)cccc2)N2)C1=O)C2=O

InChI

InChI=1S/C27H30F3N5O3/c1-4-34-21-15-35(20(13-16(2)3)24(36)32-14-17-9-11-31-12-10-17)25(37)22(21)23(33-26(34)38)18-7-5-6-8-19(18)27(28,29)30/h5-12,16,20,23H,4,13-15H2,1-3H3,(H,32,36)(H,33,38)

InChI Key

ICTHJFPQDJCBBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19936175

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

529.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.061

Distribution Coefficient, logD

2.983

Water Solubility, LogSw

-3.29

Polar Surface Area

77.665

Acid Dissociation Constant (pKa)

8.13

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.70

V004-7236 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 V004-7236 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-7236?
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What is the minimum amount of V004-7236 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-7236
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-7236
  • 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 V004-7236 available by request