S896-0080 Screening compound: 1-{2-methyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}-4-(3-methylphenyl)piperazine

S896-0080 Screening compound: 1-{2-methyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}-4-(3-methylphenyl)piperazine
S896-0080 Screening compound: 1-{2-methyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}-4-(3-methylphenyl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound S896-0080
1-{2-methyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}-4-(3-methylphenyl)piperazine

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

S896-0080

Molecular Formula

C20H26N4O (C20 H26 N4 O)

Compound Name

1-{2-methyl-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-yl}-4-(3-methylphenyl)piperazine

IUPAC name

1-{2-methyl-5H6H8H9H-oxepino[45-d]pyrimidin-4-yl}-4-(3-methylphenyl)piperazine

SMILES

Cc1cccc(N(CC2)CCN2c2nc(C)nc3c2CCOCC3)c1

InChI

InChI=1S/C20H26N4O/c1-15-4-3-5-17(14-15)23-8-10-24(11-9-23)20-18-6-12-25-13-7-19(18)21-16(2)22-20/h3-5,14H,6-13H2,1-2H3

InChI Key

BNPPEZKYXHQSIC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31957861

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.45

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.614

Distribution Coefficient, logD

3.603

Water Solubility, LogSw

-3.62

Polar Surface Area

34.729

Acid Dissociation Constant (pKa)

19.80

Base Dissociation Constant (pKb)

5.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S896-0080 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S896-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S896-0080?
Check Price and Availability of S896-0080, 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 S896-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S896-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S896-0080
  • 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 S896-0080 available by request