7591-0640 Screening compound: N-{7-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-methylbutanamide

7591-0640 Screening compound: N-{7-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-methylbutanamide
7591-0640 Screening compound: N-{7-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-methylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0640
N-{7-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-methylbutanamide

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

7591-0640

Molecular Formula

C22H25F3N4O6 (C22 H25 F3 N4 O6)

Compound Name

N-{7-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-3-methylbutanamide

IUPAC name

N-{7-[2-(34-dimethoxyphenyl)ethyl]-246-trioxo-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl}-3-methylbutanamide

SMILES

CC(C)CC(NC(C(F)(F)F)(C(C(NC(N1)=O)=O)=C1N1CCc(cc2)cc(OC)c2OC)C1=O)=O

InChI

InChI=1S/C22H25F3N4O6/c1-11(2)9-15(30)28-21(22(23,24)25)16-17(26-20(33)27-18(16)31)29(19(21)32)8-7-12-5-6-13(34-3)14(10-12)35-4/h5-6,10-11H,7-9H2,1-4H3,(H,28,30)(H2,26,27,31,33)/t21-/m0/s1

InChI Key

SIEKGBMOXFHRTD-NRFANRHFSA-N

MDL Number (MFCD)

MFCD04178013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.895

Distribution Coefficient, logD

-1.197

Water Solubility, LogSw

-2.80

Polar Surface Area

104.639

Acid Dissociation Constant (pKa)

4.31

Base Dissociation Constant (pKb)

-6.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

7591-0640 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

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

CORONAVIRUS Library (20774 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 7591-0640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0640?
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What is the minimum amount of 7591-0640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0640
  • 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 7591-0640 available by request