E781-0318 Screening compound: N4-(4-chloro-2-methylphenyl)-1-methyl-N6-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

E781-0318 Screening compound: N4-(4-chloro-2-methylphenyl)-1-methyl-N6-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
E781-0318 Screening compound: N4-(4-chloro-2-methylphenyl)-1-methyl-N6-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine alternative view

Chemical Structure Depiction of ChemDiv screening compound E781-0318
N4-(4-chloro-2-methylphenyl)-1-methyl-N6-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

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

E781-0318

Molecular Formula

C21H21ClN6 (C21 H21 ClN6)

Compound Name

N4-(4-chloro-2-methylphenyl)-1-methyl-N6-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

IUPAC name

N4-(4-chloro-2-methylphenyl)-1-methyl-N6-[(4-methylphenyl)methyl]-1H-pyrazolo[34-d]pyrimidine-46-diamine

SMILES

Cc1ccc(CNc2nc(n(C)nc3)c3c(Nc(cc3)c(C)cc3Cl)n2)cc1

InChI

InChI=1S/C21H21ClN6/c1-13-4-6-15(7-5-13)11-23-21-26-19(17-12-24-28(3)20(17)27-21)25-18-9-8-16(22)10-14(18)2/h4-10,12H,11H2,1-3H3,(H2,23,25,26,27)

InChI Key

YKLAQCNAEZQKHG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06746082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.89

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.434

Distribution Coefficient, logD

5.411

Water Solubility, LogSw

-6.00

Polar Surface Area

53.881

Acid Dissociation Constant (pKa)

15.46

Base Dissociation Constant (pKb)

6.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

E781-0318 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 E781-0318 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E781-0318?
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What is the minimum amount of E781-0318 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E781-0318
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E781-0318
  • 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 E781-0318 available by request