V004-1839 Screening compound: 2-{5-[(3-chlorophenyl)methyl]-4-(4-cyclobutanecarbonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl}acetonitrile

V004-1839 Screening compound: 2-{5-[(3-chlorophenyl)methyl]-4-(4-cyclobutanecarbonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl}acetonitrile
V004-1839 Screening compound: 2-{5-[(3-chlorophenyl)methyl]-4-(4-cyclobutanecarbonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl}acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-1839
2-{5-[(3-chlorophenyl)methyl]-4-(4-cyclobutanecarbonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl}acetonitrile

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

V004-1839

Molecular Formula

C23H23ClF3N5O (C23 H23 ClF3 N5 O)

Compound Name

2-{5-[(3-chlorophenyl)methyl]-4-(4-cyclobutanecarbonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl}acetonitrile

IUPAC name

2-{5-[(3-chlorophenyl)methyl]-4-(4-cyclobutanecarbonylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl}acetonitrile

SMILES

N#CCc1nc(N(CC2)CCN2C(C2CCC2)=O)c(Cc2cccc(Cl)c2)c(C(F)(F)F)n1

InChI

InChI=1S/C23H23ClF3N5O/c24-17-6-1-3-15(13-17)14-18-20(23(25,26)27)29-19(7-8-28)30-21(18)31-9-11-32(12-10-31)22(33)16-4-2-5-16/h1,3,6,13,16H,2,4-5,7,9-12,14H2

InChI Key

LPVDVLBGXPKYJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19784772

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

477.92

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.388

Distribution Coefficient, logD

4.388

Water Solubility, LogSw

-4.57

Polar Surface Area

58.156

Acid Dissociation Constant (pKa)

20.45

Base Dissociation Constant (pKb)

2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.80

V004-1839 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V004-1839 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-1839?
Check Price and Availability of V004-1839, 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 V004-1839 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-1839
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-1839
  • 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 V004-1839 available by request