S897-1694 Screening compound: 4-{5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yloxy}piperidine

S897-1694 Screening compound: 4-{5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yloxy}piperidine
S897-1694 Screening compound: 4-{5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yloxy}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S897-1694
4-{5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yloxy}piperidine

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

S897-1694

Molecular Formula

C13H19N3O2 (C13 H19 N3 O2)

Compound Name

4-{5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yloxy}piperidine

IUPAC name

4-{5H6H8H9H-oxepino[45-d]pyrimidin-4-yloxy}piperidine

SMILES

C(CNCC1)C1Oc1ncnc2c1CCOCC2

InChI

InChI=1S/C13H19N3O2/c1-5-14-6-2-10(1)18-13-11-3-7-17-8-4-12(11)15-9-16-13/h9-10,14H,1-8H2

InChI Key

NNNVBCFCLJOYHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31957404

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

249.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.153

Distribution Coefficient, logD

-2.838

Water Solubility, LogSw

-1.31

Polar Surface Area

48.881

Acid Dissociation Constant (pKa)

19.80

Base Dissociation Constant (pKb)

10.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

69.23

S897-1694 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S897-1694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S897-1694?
Check Price and Availability of S897-1694, 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 S897-1694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S897-1694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S897-1694
  • 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 S897-1694 available by request