V018-9395 Screening compound: 1-methyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

V018-9395 Screening compound: 1-methyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione
V018-9395 Screening compound: 1-methyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound V018-9395
1-methyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

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

V018-9395

Molecular Formula

C21H23F3N4O3 (C21 H23 F3 N4 O3)

Compound Name

1-methyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-[2-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

IUPAC name

1-methyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-[2-(trifluoromethyl)phenyl]-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidine-25-dione

SMILES

CN(C(CN1CCC(N2CCCC2)=O)=C(C(c2c(C(F)(F)F)cccc2)N2)C1=O)C2=O

InChI

InChI=1S/C21H23F3N4O3/c1-26-15-12-28(11-8-16(29)27-9-4-5-10-27)19(30)17(15)18(25-20(26)31)13-6-2-3-7-14(13)21(22,23)24/h2-3,6-7,18H,4-5,8-12H2,1H3,(H,25,31)/t18-/m1/s1

InChI Key

JYTWZVKQPALZPW-GOSISDBHSA-N

MDL Number (MFCD)

MFCD19805220

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.658

Distribution Coefficient, logD

1.475

Water Solubility, LogSw

-2.52

Polar Surface Area

61.239

Acid Dissociation Constant (pKa)

7.68

Base Dissociation Constant (pKb)

-2.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

V018-9395 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 V018-9395 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V018-9395?
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What is the minimum amount of V018-9395 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V018-9395
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V018-9395
  • 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 V018-9395 available by request