K898-0802 Screening compound: 2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

K898-0802 Screening compound: 2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide
K898-0802 Screening compound: 2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K898-0802
2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

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

K898-0802

Molecular Formula

C20H23ClN6O2S (C20 H23 ClN6 O2 S)

Compound Name

2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

IUPAC name

2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-1H4H5H-pyrazolo[34-d]pyrimidin-6-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

SMILES

Cc1n[nH]c(N=C(N2c3cccc(Cl)c3C)SCC(NCC3OCCC3)=O)c1C2=N

InChI

InChI=1S/C20H23ClN6O2S/c1-11-14(21)6-3-7-15(11)27-18(22)17-12(2)25-26-19(17)24-20(27)30-10-16(28)23-9-13-5-4-8-29-13/h3,6-7,13,22H,4-5,8-10H2,1-2H3,(H,23,28)(H,25,26)/t13-/m1/s1

InChI Key

DODKOGMWUAJBEA-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD15111853

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.989

Distribution Coefficient, logD

-2.075

Water Solubility, LogSw

-2.83

Polar Surface Area

85.593

Acid Dissociation Constant (pKa)

11.57

Base Dissociation Constant (pKb)

11.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

K898-0802 in Drug Discovery

Included in Screening Libraries

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

Nucleic Acid Ligands (8311 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with K898-0802 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K898-0802?
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What is the minimum amount of K898-0802 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K898-0802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K898-0802
  • 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 K898-0802 available by request