C860-0997 Screening compound: N~3~-(3,4-dimethoxyphenethyl)-1-(9-fluoro[1]benzothieno[3,2-d]pyrimidin-4-yl)-3-piperidinecarboxamide

C860-0997 Screening compound: N~3~-(3,4-dimethoxyphenethyl)-1-(9-fluoro[1]benzothieno[3,2-d]pyrimidin-4-yl)-3-piperidinecarboxamide
C860-0997 Screening compound: N~3~-(3,4-dimethoxyphenethyl)-1-(9-fluoro[1]benzothieno[3,2-d]pyrimidin-4-yl)-3-piperidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C860-0997
N~3~-(3,4-dimethoxyphenethyl)-1-(9-fluoro[1]benzothieno[3,2-d]pyrimidin-4-yl)-3-piperidinecarboxamide

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

C860-0997

Molecular Formula

C26H27FN4O3S (C26 H27 FN4 O3 S)

Compound Name

N~3~-(3,4-dimethoxyphenethyl)-1-(9-fluoro[1]benzothieno[3,2-d]pyrimidin-4-yl)-3-piperidinecarboxamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-1-{13-fluoro-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(13)2(7)35911-hexaen-6-yl}piperidine-3-carboxamide

SMILES

COc(ccc(CCNC(C(CCC1)CN1c(ncnc12)c1sc1c2c(F)ccc1)=O)c1)c1OC

InChI

InChI=1S/C26H27FN4O3S/c1-33-19-9-8-16(13-20(19)34-2)10-11-28-26(32)17-5-4-12-31(14-17)25-24-23(29-15-30-25)22-18(27)6-3-7-21(22)35-24/h3,6-9,13,15,17H,4-5,10-12,14H2,1-2H3,(H,28,32)/t17-/m0/s1

InChI Key

KJYODNDVAAANNY-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14801703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.085

Distribution Coefficient, logD

4.048

Water Solubility, LogSw

-4.46

Polar Surface Area

64.115

Acid Dissociation Constant (pKa)

13.73

Base Dissociation Constant (pKb)

6.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

C860-0997 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 C860-0997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C860-0997?
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What is the minimum amount of C860-0997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C860-0997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C860-0997
  • 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 C860-0997 available by request