4490-0003 Screening compound: (5Z)-2-amino-5-[(3-bromo-4-methoxyphenyl)methylidene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile

4490-0003 Screening compound: (5Z)-2-amino-5-[(3-bromo-4-methoxyphenyl)methylidene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile
4490-0003 Screening compound: (5Z)-2-amino-5-[(3-bromo-4-methoxyphenyl)methylidene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4490-0003
(5Z)-2-amino-5-[(3-bromo-4-methoxyphenyl)methylidene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile

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

4490-0003

Molecular Formula

C20H15BrN4O (C20 H15 BrN4 O)

Compound Name

(5Z)-2-amino-5-[(3-bromo-4-methoxyphenyl)methylidene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile

IUPAC name

(5Z)-2-amino-5-[(3-bromo-4-methoxyphenyl)methylidene]-46-dimethyl-5H-cyclopenta[b]pyridine-37-dicarbonitrile

SMILES

CC(/C(/c1c(C)c(C#N)c(N)nc11)=C/c(cc2)cc(Br)c2OC)=C1C#N

InChI

InChI=1S/C20H15BrN4O/c1-10-13(6-12-4-5-17(26-3)16(21)7-12)18-11(2)15(9-23)20(24)25-19(18)14(10)8-22/h4-7H,1-3H3,(H2,24,25)

InChI Key

VBMBPIVKAREJEQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01648338

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.27

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.806

Distribution Coefficient, logD

3.806

Water Solubility, LogSw

-4.43

Polar Surface Area

72.170

Acid Dissociation Constant (pKa)

16.17

Base Dissociation Constant (pKb)

-6.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

4490-0003 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4490-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4490-0003?
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What is the minimum amount of 4490-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4490-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4490-0003
  • 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 4490-0003 available by request