D490-0119 Screening compound: 1-[6-(4-tert-butylphenyl)-5-cyano-2-(methylsulfanyl)pyrimidin-4-yl]piperidine-4-carboxamide

D490-0119 Screening compound: 1-[6-(4-tert-butylphenyl)-5-cyano-2-(methylsulfanyl)pyrimidin-4-yl]piperidine-4-carboxamide
D490-0119 Screening compound: 1-[6-(4-tert-butylphenyl)-5-cyano-2-(methylsulfanyl)pyrimidin-4-yl]piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D490-0119
1-[6-(4-tert-butylphenyl)-5-cyano-2-(methylsulfanyl)pyrimidin-4-yl]piperidine-4-carboxamide

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

D490-0119

Molecular Formula

C22H27N5OS (C22 H27 N5 OS)

Compound Name

1-[6-(4-tert-butylphenyl)-5-cyano-2-(methylsulfanyl)pyrimidin-4-yl]piperidine-4-carboxamide

IUPAC name

1-[6-(4-tert-butylphenyl)-5-cyano-2-(methylsulfanyl)pyrimidin-4-yl]piperidine-4-carboxamide

SMILES

CC(C)(C)c(cc1)ccc1-c1nc(SC)nc(N(CC2)CCC2C(N)=O)c1C#N

InChI

InChI=1S/C22H27N5OS/c1-22(2,3)16-7-5-14(6-8-16)18-17(13-23)20(26-21(25-18)29-4)27-11-9-15(10-12-27)19(24)28/h5-8,15H,9-12H2,1-4H3,(H2,24,28)

InChI Key

IOTHJSIAPSZEHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10090308

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.612

Distribution Coefficient, logD

4.612

Water Solubility, LogSw

-4.53

Polar Surface Area

72.531

Acid Dissociation Constant (pKa)

14.92

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

D490-0119 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D490-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D490-0119?
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What is the minimum amount of D490-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D490-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D490-0119
  • 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 D490-0119 available by request