V001-3198 Screening compound: 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(cyanomethyl)-N-methylacetamide

V001-3198 Screening compound: 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(cyanomethyl)-N-methylacetamide
V001-3198 Screening compound: 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(cyanomethyl)-N-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V001-3198
2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(cyanomethyl)-N-methylacetamide

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

V001-3198

Molecular Formula

C18H18ClN5O3 (C18 H18 ClN5 O3)

Compound Name

2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(cyanomethyl)-N-methylacetamide

IUPAC name

2-[4-(2-chlorophenyl)-1-methyl-25-dioxo-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidin-6-yl]-N-(cyanomethyl)-N-methylacetamide

SMILES

CN(CC#N)C(CN(CC(N1C)=C2C(c(cccc3)c3Cl)NC1=O)C2=O)=O

InChI

InChI=1S/C18H18ClN5O3/c1-22(8-7-20)14(25)10-24-9-13-15(17(24)26)16(21-18(27)23(13)2)11-5-3-4-6-12(11)19/h3-6,16H,8-10H2,1-2H3,(H,21,27)/t16-/m1/s1

InChI Key

PCPJDFJZRDGADS-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD19936628

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.342

Distribution Coefficient, logD

0.299

Water Solubility, LogSw

-2.36

Polar Surface Area

78.139

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

-4.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

V001-3198 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with V001-3198 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V001-3198?
Check Price and Availability of V001-3198, 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 V001-3198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V001-3198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V001-3198
  • 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 V001-3198 available by request