7591-0644 Screening compound: N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dimethoxybenzamide

7591-0644 Screening compound: N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dimethoxybenzamide
7591-0644 Screening compound: N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0644
N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dimethoxybenzamide

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

7591-0644

Molecular Formula

C18H17F3N4O6 (C18 H17 F3 N4 O6)

Compound Name

N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dimethoxybenzamide

IUPAC name

N-[13-dimethyl-246-trioxo-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl]-34-dimethoxybenzamide

SMILES

CN(C(NC(C1(C(F)(F)F)NC(c(cc2)cc(OC)c2OC)=O)=O)=C1C(N1C)=O)C1=O

InChI

InChI=1S/C18H17F3N4O6/c1-24-12-11(14(27)25(2)16(24)29)17(15(28)22-12,18(19,20)21)23-13(26)8-5-6-9(30-3)10(7-8)31-4/h5-7H,1-4H3,(H,22,28)(H,23,26)/t17-/m0/s1

InChI Key

BLVPFBMIDWSQAX-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD06018445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.35

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.983

Distribution Coefficient, logD

-1.613

Water Solubility, LogSw

-2.11

Polar Surface Area

96.598

Acid Dissociation Constant (pKa)

4.81

Base Dissociation Constant (pKb)

-6.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 7591-0644 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0644?
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What is the minimum amount of 7591-0644 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0644
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0644
  • 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 7591-0644 available by request