Y042-4578 Screening compound: 1-(2-{[(6-isopropyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetyl)-4-piperidinecarboxamide

Y042-4578 Screening compound: 1-(2-{[(6-isopropyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetyl)-4-piperidinecarboxamide
Y042-4578 Screening compound: 1-(2-{[(6-isopropyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetyl)-4-piperidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-4578
1-(2-{[(6-isopropyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetyl)-4-piperidinecarboxamide

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

Y042-4578

Molecular Formula

C18H24N4O3S2 (C18 H24 N4 O3 S2)

Compound Name

1-(2-{[(6-isopropyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetyl)-4-piperidinecarboxamide

IUPAC name

1-[2-({[4-oxo-6-(propan-2-yl)-3H4H-thieno[23-d]pyrimidin-2-yl]methyl}sulfanyl)acetyl]piperidine-4-carboxamide

SMILES

CC(C)c1cc(C(NC(CSCC(N(CC2)CCC2C(N)=O)=O)=N2)=O)c2s1

InChI

InChI=1S/C18H24N4O3S2/c1-10(2)13-7-12-17(25)20-14(21-18(12)27-13)8-26-9-15(23)22-5-3-11(4-6-22)16(19)24/h7,10-11H,3-6,8-9H2,1-2H3,(H2,19,24)(H,20,21,25)

InChI Key

SPWROUDFBNJPRY-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.310

Distribution Coefficient, logD

1.310

Water Solubility, LogSw

-2.43

Polar Surface Area

85.254

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

1.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.56

Y042-4578 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 Y042-4578 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-4578?
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What is the minimum amount of Y042-4578 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-4578
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-4578
  • 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 Y042-4578 available by request