D576-0051 Screening compound: N-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)-2H-1,3-benzodioxole-5-carboxamide

D576-0051 Screening compound: N-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)-2H-1,3-benzodioxole-5-carboxamide
D576-0051 Screening compound: N-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D576-0051
N-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)-2H-1,3-benzodioxole-5-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

D576-0051

Molecular Formula

C21H21N5O3 (C21 H21 N5 O3)

Compound Name

N-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

N-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)-2H-13-benzodioxole-5-carboxamide

SMILES

CCNc1nc(C)cc(Nc(cc2)ccc2NC(c(cc2)cc3c2OCO3)=O)n1

InChI

InChI=1S/C21H21N5O3/c1-3-22-21-23-13(2)10-19(26-21)24-15-5-7-16(8-6-15)25-20(27)14-4-9-17-18(11-14)29-12-28-17/h4-11H,3,12H2,1-2H3,(H,25,27)(H2,22,23,24,26)

InChI Key

UBOSKODZZQDIAH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD22440967

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.017

Distribution Coefficient, logD

2.934

Water Solubility, LogSw

-4.03

Polar Surface Area

79.568

Acid Dissociation Constant (pKa)

12.23

Base Dissociation Constant (pKb)

8.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D576-0051 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D576-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D576-0051?
Check Price and Availability of D576-0051, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D576-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D576-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D576-0051
  • 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 D576-0051 available by request