S639-3645 Screening compound: N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}-4-phenylbutanamide

S639-3645 Screening compound: N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}-4-phenylbutanamide
S639-3645 Screening compound: N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}-4-phenylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-3645
N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}-4-phenylbutanamide

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

S639-3645

Molecular Formula

C21H29N5O (C21 H29 N5 O)

Compound Name

N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}-4-phenylbutanamide

IUPAC name

N-[(3S4R)-4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-4-phenylbutanamide

SMILES

CN(C)C[C@@H](CN(C1)c2ncccn2)[C@H]1NC(CCCc1ccccc1)=O

InChI

InChI=1S/C21H29N5O/c1-25(2)14-18-15-26(21-22-12-7-13-23-21)16-19(18)24-20(27)11-6-10-17-8-4-3-5-9-17/h3-5,7-9,12-13,18-19H,6,10-11,14-16H2,1-2H3,(H,24,27)/t18-,19-/m0/s1

InChI Key

GEWKDOHGZXFHOA-OALUTQOASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.608

Distribution Coefficient, logD

0.262

Water Solubility, LogSw

-2.82

Polar Surface Area

50.296

Acid Dissociation Constant (pKa)

15.06

Base Dissociation Constant (pKb)

9.74

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.60

S639-3645 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S639-3645 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-3645?
Check Price and Availability of S639-3645, 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 S639-3645 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-3645
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-3645
  • 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 S639-3645 available by request