V003-5451 Screening compound: 1-[4-(5-{[(4-methyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)piperazin-1-yl]ethan-1-one

V003-5451 Screening compound: 1-[4-(5-{[(4-methyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)piperazin-1-yl]ethan-1-one
V003-5451 Screening compound: 1-[4-(5-{[(4-methyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)piperazin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-5451
1-[4-(5-{[(4-methyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)piperazin-1-yl]ethan-1-one

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

V003-5451

Molecular Formula

C28H31F3N6O3S (C28 H31 F3 N6 O3 S)

Compound Name

1-[4-(5-{[(4-methyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)piperazin-1-yl]ethan-1-one

IUPAC name

1-[4-(5-{[(4-methyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)piperazin-1-yl]ethan-1-one

SMILES

CC(N(CC1)CCN1C(c1ccc(CSc2nc(N(CC3)CCN3c3cc(C(F)(F)F)ccc3)cc(C)n2)o1)=O)=O

InChI

InChI=1S/C28H31F3N6O3S/c1-19-16-25(36-12-10-35(11-13-36)22-5-3-4-21(17-22)28(29,30)31)33-27(32-19)41-18-23-6-7-24(40-23)26(39)37-14-8-34(9-15-37)20(2)38/h3-7,16-17H,8-15,18H2,1-2H3

InChI Key

QNMFDRJZYKTMCY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19826751

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

588.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.794

Distribution Coefficient, logD

4.794

Water Solubility, LogSw

-4.72

Polar Surface Area

64.928

Acid Dissociation Constant (pKa)

22.92

Base Dissociation Constant (pKb)

4.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

V003-5451 in Drug Discovery

Included in Screening Libraries

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 V003-5451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-5451?
Check Price and Availability of V003-5451, 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 V003-5451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-5451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-5451
  • 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 V003-5451 available by request