V004-5121 Screening compound: 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(furan-2-yl)methyl]-2-phenylacetamide

V004-5121 Screening compound: 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(furan-2-yl)methyl]-2-phenylacetamide
V004-5121 Screening compound: 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(furan-2-yl)methyl]-2-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5121
2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(furan-2-yl)methyl]-2-phenylacetamide

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

V004-5121

Molecular Formula

C33H30N4O5 (C33 H30 N4 O5)

Compound Name

2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(furan-2-yl)methyl]-2-phenylacetamide

IUPAC name

2-[1-ethyl-25-dioxo-4-(3-phenoxyphenyl)-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidin-6-yl]-N-[(furan-2-yl)methyl]-2-phenylacetamide

SMILES

CCN(C(CN1C(C(NCc2ccco2)=O)c2ccccc2)=C(C(c2cc(Oc3ccccc3)ccc2)N2)C1=O)C2=O

InChI

InChI=1S/C33H30N4O5/c1-2-36-27-21-37(30(22-11-5-3-6-12-22)31(38)34-20-26-17-10-18-41-26)32(39)28(27)29(35-33(36)40)23-13-9-16-25(19-23)42-24-14-7-4-8-15-24/h3-19,29-30H,2,20-21H2,1H3,(H,34,38)(H,35,40)

InChI Key

FLUNYVWMVZZBEE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19805207

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

562.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.022

Distribution Coefficient, logD

5.017

Water Solubility, LogSw

-4.64

Polar Surface Area

82.498

Acid Dissociation Constant (pKa)

9.33

Base Dissociation Constant (pKb)

-2.17

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

18.20

V004-5121 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 V004-5121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5121?
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What is the minimum amount of V004-5121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5121
  • 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 V004-5121 available by request