C597-0680 Screening compound: N,1,3-trimethyl-2,4-dioxo-N-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

C597-0680 Screening compound: N,1,3-trimethyl-2,4-dioxo-N-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
C597-0680 Screening compound: N,1,3-trimethyl-2,4-dioxo-N-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C597-0680
N,1,3-trimethyl-2,4-dioxo-N-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

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

C597-0680

Molecular Formula

C21H25N7O5S (C21 H25 N7 O5 S)

Compound Name

N,1,3-trimethyl-2,4-dioxo-N-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

IUPAC name

N13-trimethyl-24-dioxo-N-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1234-tetrahydroquinazoline-6-sulfonamide

SMILES

CN(CC(N(CC1)CCN1c1ncccn1)=O)S(c(cc1)cc(C(N2C)=O)c1N(C)C2=O)(=O)=O

InChI

InChI=1S/C21H25N7O5S/c1-24(14-18(29)27-9-11-28(12-10-27)20-22-7-4-8-23-20)34(32,33)15-5-6-17-16(13-15)19(30)26(3)21(31)25(17)2/h4-8,13H,9-12,14H2,1-3H3

InChI Key

WEGHOKILZKGXHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14774615

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.54

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

0.708

Distribution Coefficient, logD

0.708

Water Solubility, LogSw

-2.56

Polar Surface Area

101.921

Acid Dissociation Constant (pKa)

21.15

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

C597-0680 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Akt-Targeted Library (14764 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C597-0680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C597-0680?
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What is the minimum amount of C597-0680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C597-0680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C597-0680
  • 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 C597-0680 available by request