D114-0055 Screening compound: 7-[(2-chlorophenyl)methyl]-8-{[(4-methoxyphenyl)methyl]amino}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

D114-0055 Screening compound: 7-[(2-chlorophenyl)methyl]-8-{[(4-methoxyphenyl)methyl]amino}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
D114-0055 Screening compound: 7-[(2-chlorophenyl)methyl]-8-{[(4-methoxyphenyl)methyl]amino}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D114-0055
7-[(2-chlorophenyl)methyl]-8-{[(4-methoxyphenyl)methyl]amino}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

D114-0055

Molecular Formula

C22H22ClN5O3 (C22 H22 ClN5 O3)

Compound Name

7-[(2-chlorophenyl)methyl]-8-{[(4-methoxyphenyl)methyl]amino}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(2-chlorophenyl)methyl]-8-{[(4-methoxyphenyl)methyl]amino}-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cccc3)c3Cl)c(NCc(cc3)ccc3OC)n1)C2=O

InChI

InChI=1S/C22H22ClN5O3/c1-26-19-18(20(29)27(2)22(26)30)28(13-15-6-4-5-7-17(15)23)21(25-19)24-12-14-8-10-16(31-3)11-9-14/h4-11H,12-13H2,1-3H3,(H,24,25)

InChI Key

UXVGABIHDPOJIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04022542

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.9

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.169

Distribution Coefficient, logD

4.168

Water Solubility, LogSw

-4.32

Polar Surface Area

62.390

Acid Dissociation Constant (pKa)

19.16

Base Dissociation Constant (pKb)

4.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

D114-0055 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D114-0055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D114-0055?
Check Price and Availability of D114-0055, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D114-0055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D114-0055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D114-0055
  • 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 D114-0055 available by request