S639-0465 Screening compound: 3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-(2-fluorophenyl)urea

S639-0465 Screening compound: 3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-(2-fluorophenyl)urea
S639-0465 Screening compound: 3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-(2-fluorophenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-0465
3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-(2-fluorophenyl)urea

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

S639-0465

Molecular Formula

C21H27FN4O (C21 H27 FN4 O)

Compound Name

3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-(2-fluorophenyl)urea

IUPAC name

3-[(3S4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-(2-fluorophenyl)urea

SMILES

CN(C)C[C@@H](CN(Cc1ccccc1)C1)[C@H]1NC(Nc(cccc1)c1F)=O

InChI

InChI=1S/C21H27FN4O/c1-25(2)13-17-14-26(12-16-8-4-3-5-9-16)15-20(17)24-21(27)23-19-11-7-6-10-18(19)22/h3-11,17,20H,12-15H2,1-2H3,(H2,23,24,27)/t17-,20-/m0/s1

InChI Key

KGRWPUIEZHRUKW-PXNSSMCTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.372

Distribution Coefficient, logD

-0.309

Water Solubility, LogSw

-2.79

Polar Surface Area

40.942

Acid Dissociation Constant (pKa)

12.38

Base Dissociation Constant (pKb)

10.08

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

S639-0465 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S639-0465 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-0465?
Check Price and Availability of S639-0465, 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 S639-0465 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-0465
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-0465
  • 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 S639-0465 available by request