8640-0083 Screening compound: N-[2-(butylsulfanyl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]-N-phenylamine

8640-0083 Screening compound: N-[2-(butylsulfanyl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]-N-phenylamine
8640-0083 Screening compound: N-[2-(butylsulfanyl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]-N-phenylamine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0083
N-[2-(butylsulfanyl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]-N-phenylamine

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

8640-0083

Molecular Formula

C21H25N3OS2 (C21 H25 N3 OS2)

Compound Name

N-[2-(butylsulfanyl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]-N-phenylamine

IUPAC name

5-(butylsulfanyl)-1212-dimethyl-N-phenyl-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-amine

SMILES

CCCCSc1nc(Nc2ccccc2)c(c(CC(C)(C)OC2)c2s2)c2n1

InChI

InChI=1S/C21H25N3OS2/c1-4-5-11-26-20-23-18(22-14-9-7-6-8-10-14)17-15-12-21(2,3)25-13-16(15)27-19(17)24-20/h6-10H,4-5,11-13H2,1-3H3,(H,22,23,24)

InChI Key

IUWNYEXFJZYIOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713541

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.58

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.757

Distribution Coefficient, logD

6.756

Water Solubility, LogSw

-6.10

Polar Surface Area

35.806

Acid Dissociation Constant (pKa)

16.62

Base Dissociation Constant (pKb)

2.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

8640-0083 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8640-0083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0083?
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What is the minimum amount of 8640-0083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0083
  • 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 8640-0083 available by request