D114-0017 Screening compound: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-phenylpropyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

D114-0017 Screening compound: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-phenylpropyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
D114-0017 Screening compound: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-phenylpropyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D114-0017
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-phenylpropyl)amino]-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

D114-0017

Molecular Formula

C23H24ClN5O2 (C23 H24 ClN5 O2)

Compound Name

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

IUPAC name

7-[(2-chlorophenyl)methyl]-13-dimethyl-8-[(3-phenylpropyl)amino]-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cccc3)c3Cl)c(NCCCc3ccccc3)n1)C2=O

InChI

InChI=1S/C23H24ClN5O2/c1-27-20-19(21(30)28(2)23(27)31)29(15-17-12-6-7-13-18(17)24)22(26-20)25-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H,25,26)

InChI Key

FQNRHODXIIAOFX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03033378

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.93

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.333

Distribution Coefficient, logD

5.333

Water Solubility, LogSw

-5.76

Polar Surface Area

54.688

Acid Dissociation Constant (pKa)

19.89

Base Dissociation Constant (pKb)

3.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

D114-0017 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with D114-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D114-0017?
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What is the minimum amount of D114-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D114-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D114-0017
  • 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 D114-0017 available by request