4852-0843 Screening compound: 2-butyl-1-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazino}-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

4852-0843 Screening compound: 2-butyl-1-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazino}-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
4852-0843 Screening compound: 2-butyl-1-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazino}-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4852-0843
2-butyl-1-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazino}-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

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

4852-0843

Molecular Formula

C29H36N6 (C29 H36 N6)

Compound Name

2-butyl-1-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazino}-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

IUPAC name

12-butyl-13-{4-[2-(25-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-11-methyl-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-10-carbonitrile

SMILES

CCCCc(c(C)c(c1nc(cccc2)c2n11)C#N)c1N1CCN(CCn2c(C)ccc2C)CC1

InChI

InChI=1S/C29H36N6/c1-5-6-9-24-23(4)25(20-30)28-31-26-10-7-8-11-27(26)35(28)29(24)33-17-14-32(15-18-33)16-19-34-21(2)12-13-22(34)3/h7-8,10-13H,5-6,9,14-19H2,1-4H3

InChI Key

PQDRCVJEJHBKEL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03294141

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.65

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.320

Distribution Coefficient, logD

6.268

Water Solubility, LogSw

-5.66

Polar Surface Area

33.280

Acid Dissociation Constant (pKa)

23.75

Base Dissociation Constant (pKb)

6.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.80

4852-0843 in Drug Discovery

Included in Screening Libraries

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 4852-0843 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4852-0843?
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What is the minimum amount of 4852-0843 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4852-0843
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4852-0843
  • 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 4852-0843 available by request