D577-0132 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)urea

D577-0132 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)urea
D577-0132 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound D577-0132
3-(2H-1,3-benzodioxol-5-yl)-1-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)urea

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

D577-0132

Molecular Formula

C21H22N6O3 (C21 H22 N6 O3)

Compound Name

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

IUPAC name

3-(2H-13-benzodioxol-5-yl)-1-(4-{[2-(ethylamino)-6-methylpyrimidin-4-yl]amino}phenyl)urea

SMILES

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

InChI

InChI=1S/C21H22N6O3/c1-3-22-20-23-13(2)10-19(27-20)24-14-4-6-15(7-5-14)25-21(28)26-16-8-9-17-18(11-16)30-12-29-17/h4-11H,3,12H2,1-2H3,(H2,25,26,28)(H2,22,23,24,27)

InChI Key

NIZBLGNBZCGZNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27593446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.578

Distribution Coefficient, logD

3.495

Water Solubility, LogSw

-4.35

Polar Surface Area

88.780

Acid Dissociation Constant (pKa)

12.33

Base Dissociation Constant (pKb)

8.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D577-0132 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 D577-0132 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D577-0132?
Check Price and Availability of D577-0132, 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 D577-0132 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D577-0132
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D577-0132
  • 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 D577-0132 available by request