3277-0032 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{3-methoxy-4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)oxy]phenyl}prop-2-enenitrile

3277-0032 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{3-methoxy-4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)oxy]phenyl}prop-2-enenitrile
3277-0032 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{3-methoxy-4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)oxy]phenyl}prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3277-0032
(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{3-methoxy-4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)oxy]phenyl}prop-2-enenitrile

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

3277-0032

Molecular Formula

C25H21N7O4 (C25 H21 N7 O4)

Compound Name

(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{3-methoxy-4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)oxy]phenyl}prop-2-enenitrile

IUPAC name

(2E)-2-(1H-13-benzodiazol-2-yl)-3-{3-methoxy-4-[(137-trimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl)oxy]phenyl}prop-2-enenitrile

SMILES

Cn1c(Oc(ccc(/C=C(/c2nc(cccc3)c3[nH]2)\C#N)c2)c2OC)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C25H21N7O4/c1-30-20-22(31(2)25(34)32(3)23(20)33)29-24(30)36-18-10-9-14(12-19(18)35-4)11-15(13-26)21-27-16-7-5-6-8-17(16)28-21/h5-12H,1-4H3,(H,27,28)

InChI Key

WVOGLDFEHZMYKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01809984

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.566

Distribution Coefficient, logD

3.565

Water Solubility, LogSw

-3.92

Polar Surface Area

94.627

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

4.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

3277-0032 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 3277-0032 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3277-0032 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3277-0032
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3277-0032
  • 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 3277-0032 available by request