C066-0361 Screening compound: N-(2-methoxy-5-nitrophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]isoquinoline-4-carboxamide

C066-0361 Screening compound: N-(2-methoxy-5-nitrophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]isoquinoline-4-carboxamide
C066-0361 Screening compound: N-(2-methoxy-5-nitrophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]isoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-0361
N-(2-methoxy-5-nitrophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]isoquinoline-4-carboxamide

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

C066-0361

Molecular Formula

C25H23N7O4 (C25 H23 N7 O4)

Compound Name

N-(2-methoxy-5-nitrophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]isoquinoline-4-carboxamide

IUPAC name

N-(2-methoxy-5-nitrophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]isoquinoline-4-carboxamide

SMILES

COc(ccc([N+]([O-])=O)c1)c1NC(c(c1ccccc11)cnc1N(CC1)CCN1c1ncccn1)=O

InChI

InChI=1S/C25H23N7O4/c1-36-22-8-7-17(32(34)35)15-21(22)29-24(33)20-16-28-23(19-6-3-2-5-18(19)20)30-11-13-31(14-12-30)25-26-9-4-10-27-25/h2-10,15-16H,11-14H2,1H3,(H,29,33)

InChI Key

SUOIGFOHXOXMNU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14714372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.319

Distribution Coefficient, logD

4.300

Water Solubility, LogSw

-4.17

Polar Surface Area

97.518

Acid Dissociation Constant (pKa)

8.78

Base Dissociation Constant (pKb)

4.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C066-0361 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Akt-Targeted Library (14764 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C066-0361 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-0361?
Check Price and Availability of C066-0361, 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 C066-0361 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-0361
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-0361
  • 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 C066-0361 available by request