V021-5459 Screening compound: 3-{[1-cyclopropyl-3-(3-methoxyphenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile

V021-5459 Screening compound: 3-{[1-cyclopropyl-3-(3-methoxyphenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile
V021-5459 Screening compound: 3-{[1-cyclopropyl-3-(3-methoxyphenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V021-5459
3-{[1-cyclopropyl-3-(3-methoxyphenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile

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

V021-5459

Molecular Formula

C23H19N5O3 (C23 H19 N5 O3)

Compound Name

3-{[1-cyclopropyl-3-(3-methoxyphenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile

IUPAC name

3-{[1-cyclopropyl-3-(3-methoxyphenyl)-26-dioxo-2367-tetrahydro-1H-purin-7-yl]methyl}benzonitrile

SMILES

COc1cccc(N(c2c(C(N3C4CC4)=O)n(Cc4cc(C#N)ccc4)cn2)C3=O)c1

InChI

InChI=1S/C23H19N5O3/c1-31-19-7-3-6-18(11-19)27-21-20(22(29)28(23(27)30)17-8-9-17)26(14-25-21)13-16-5-2-4-15(10-16)12-24/h2-7,10-11,14,17H,8-9,13H2,1H3

InChI Key

GTYAWBZTGGFNIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27629947

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

413.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.556

Distribution Coefficient, logD

2.556

Water Solubility, LogSw

-2.65

Polar Surface Area

66.427

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

References: we are preparing a list of scientific research reports with V021-5459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V021-5459?
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What is the minimum amount of V021-5459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V021-5459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V021-5459
  • 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 V021-5459 available by request