3665-2126 Screening compound: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

3665-2126 Screening compound: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3665-2126 Screening compound: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3665-2126
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

3665-2126

Molecular Formula

C20H21ClFN5O4S (C20 H21 ClFN5 O4 S)

Compound Name

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(2-chloro-6-fluorophenyl)methyl]-13-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(c(F)ccc3)c3Cl)c(SCC(N3CCOCC3)=O)n1)C2=O

InChI

InChI=1S/C20H21ClFN5O4S/c1-24-17-16(18(29)25(2)20(24)30)27(10-12-13(21)4-3-5-14(12)22)19(23-17)32-11-15(28)26-6-8-31-9-7-26/h3-5H,6-11H2,1-2H3

InChI Key

YVPKAMGUGGDJGC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02774792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.94

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.578

Distribution Coefficient, logD

2.578

Water Solubility, LogSw

-3.03

Polar Surface Area

67.316

Acid Dissociation Constant (pKa)

20.34

Base Dissociation Constant (pKb)

2.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

3665-2126 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3665-2126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3665-2126?
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What is the minimum amount of 3665-2126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3665-2126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3665-2126
  • 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 3665-2126 available by request