8602-0358 Screening compound: 4-tert-butyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

8602-0358 Screening compound: 4-tert-butyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
8602-0358 Screening compound: 4-tert-butyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0358
4-tert-butyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

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

8602-0358

Molecular Formula

C26H25F3N4O4 (C26 H25 F3 N4 O4)

Compound Name

4-tert-butyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

IUPAC name

4-tert-butyl-N-[246-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl]benzamide

SMILES

CC(C)(C)c(cc1)ccc1C(NC(C(F)(F)F)(C(C(N1)=O)=C(N2)N(CCc3ccccc3)C1=O)C2=O)=O

InChI

InChI=1S/C26H25F3N4O4/c1-24(2,3)17-11-9-16(10-12-17)20(34)32-25(26(27,28)29)18-19(30-22(25)36)33(23(37)31-21(18)35)14-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,30,36)(H,32,34)(H,31,35,37)/t25-/m0/s1

InChI Key

NYTWYYCTBBJETK-VWLOTQADSA-N

MDL Number (MFCD)

MFCD06001424

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.578

Distribution Coefficient, logD

0.971

Water Solubility, LogSw

-4.30

Polar Surface Area

90.192

Acid Dissociation Constant (pKa)

3.79

Base Dissociation Constant (pKb)

-7.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

8602-0358 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 8602-0358 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0358?
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What is the minimum amount of 8602-0358 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0358
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0358
  • 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 8602-0358 available by request