D114-0005 Screening compound: 1,3-dimethyl-8-{[(pyridin-3-yl)methyl]amino}-7-{[3-(trifluoromethyl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

D114-0005 Screening compound: 1,3-dimethyl-8-{[(pyridin-3-yl)methyl]amino}-7-{[3-(trifluoromethyl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
D114-0005 Screening compound: 1,3-dimethyl-8-{[(pyridin-3-yl)methyl]amino}-7-{[3-(trifluoromethyl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D114-0005
1,3-dimethyl-8-{[(pyridin-3-yl)methyl]amino}-7-{[3-(trifluoromethyl)phenyl]methyl}-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

D114-0005

Molecular Formula

C21H19F3N6O2 (C21 H19 F3 N6 O2)

Compound Name

1,3-dimethyl-8-{[(pyridin-3-yl)methyl]amino}-7-{[3-(trifluoromethyl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

13-dimethyl-8-{[(pyridin-3-yl)methyl]amino}-7-{[3-(trifluoromethyl)phenyl]methyl}-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc3cccc(C(F)(F)F)c3)c(NCc3cnccc3)n1)C2=O

InChI

InChI=1S/C21H19F3N6O2/c1-28-17-16(18(31)29(2)20(28)32)30(12-13-5-3-7-15(9-13)21(22,23)24)19(27-17)26-11-14-6-4-8-25-10-14/h3-10H,11-12H2,1-2H3,(H,26,27)

InChI Key

PQUUMFBNVFTRNU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01553923

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.42

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

3.094

Distribution Coefficient, logD

3.059

Water Solubility, LogSw

-3.08

Polar Surface Area

64.364

Acid Dissociation Constant (pKa)

17.84

Base Dissociation Constant (pKb)

6.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D114-0005 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D114-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D114-0005?
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What is the minimum amount of D114-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D114-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D114-0005
  • 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 D114-0005 available by request