S639-0462 Screening compound: 1-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-3-tert-butylurea

S639-0462 Screening compound: 1-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-3-tert-butylurea
S639-0462 Screening compound: 1-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-3-tert-butylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-0462
1-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-3-tert-butylurea

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

S639-0462

Molecular Formula

C19H32N4O (C19 H32 N4 O)

Compound Name

1-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-3-tert-butylurea

IUPAC name

1-[(3S4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea

SMILES

CC(C)(C)NC(N[C@@H]1[C@@H](CN(C)C)CN(Cc2ccccc2)C1)=O

InChI

InChI=1S/C19H32N4O/c1-19(2,3)21-18(24)20-17-14-23(13-16(17)12-22(4)5)11-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3,(H2,20,21,24)/t16-,17-/m0/s1

InChI Key

WXTJFODJOZPBDI-IRXDYDNUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.49

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

1.980

Distribution Coefficient, logD

-1.261

Water Solubility, LogSw

-2.45

Polar Surface Area

42.057

Acid Dissociation Constant (pKa)

16.81

Base Dissociation Constant (pKb)

10.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

63.16

S639-0462 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS BBB Library (22607 compounds)

Soluble Diversity Library (15920 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S639-0462 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-0462?
Check Price and Availability of S639-0462, 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 S639-0462 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-0462
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-0462
  • 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 S639-0462 available by request