V029-5412 Screening compound: 4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile

V029-5412 Screening compound: 4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile
V029-5412 Screening compound: 4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-5412
4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-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

V029-5412

Molecular Formula

C22H16ClN5O2 (C22 H16 ClN5 O2)

Compound Name

4-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile

IUPAC name

4-{[3-(3-chlorophenyl)-26-dioxo-1-(prop-2-en-1-yl)-2367-tetrahydro-1H-purin-7-yl]methyl}benzonitrile

SMILES

C=CCN(C(c1c(N2c3cccc(Cl)c3)ncn1Cc(cc1)ccc1C#N)=O)C2=O

InChI

InChI=1S/C22H16ClN5O2/c1-2-10-27-21(29)19-20(28(22(27)30)18-5-3-4-17(23)11-18)25-14-26(19)13-16-8-6-15(12-24)7-9-16/h2-9,11,14H,1,10,13H2

InChI Key

BIAKPKNNWLJRAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19904710

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

417.85

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.129

Distribution Coefficient, logD

3.129

Water Solubility, LogSw

-3.40

Polar Surface Area

59.581

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

0.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

References: we are preparing a list of scientific research reports with V029-5412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-5412?
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What is the minimum amount of V029-5412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-5412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-5412
  • 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 V029-5412 available by request