K913-0649 Screening compound: ETHYL 2-{[5-METHYL-4-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)THIENO[2,3-D]PYRIMIDIN-6-YL]FORMAMIDO}ACETATE

K913-0649 Screening compound: ETHYL 2-{[5-METHYL-4-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)THIENO[2,3-D]PYRIMIDIN-6-YL]FORMAMIDO}ACETATE
K913-0649 Screening compound: ETHYL 2-{[5-METHYL-4-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)THIENO[2,3-D]PYRIMIDIN-6-YL]FORMAMIDO}ACETATE alternative view

Chemical Structure Depiction of ChemDiv screening compound K913-0649
ETHYL 2-{[5-METHYL-4-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)THIENO[2,3-D]PYRIMIDIN-6-YL]FORMAMIDO}ACETATE

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

K913-0649

Molecular Formula

C21H22N4O3S (C21 H22 N4 O3 S)

Compound Name

ETHYL 2-{[5-METHYL-4-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)THIENO[2,3-D]PYRIMIDIN-6-YL]FORMAMIDO}ACETATE

IUPAC name

ethyl 2-{[5-methyl-4-(1234-tetrahydroisoquinolin-2-yl)thieno[23-d]pyrimidin-6-yl]formamido}acetate

SMILES

CCOC(CNC(c1c(C)c2c(N(CC3)Cc4c3cccc4)ncnc2s1)=O)=O

InChI

InChI=1S/C21H22N4O3S/c1-3-28-16(26)10-22-20(27)18-13(2)17-19(23-12-24-21(17)29-18)25-9-8-14-6-4-5-7-15(14)11-25/h4-7,12H,3,8-11H2,1-2H3,(H,22,27)

InChI Key

SSCHLLMRHZRHQK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15114174

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.847

Distribution Coefficient, logD

3.823

Water Solubility, LogSw

-3.94

Polar Surface Area

69.044

Acid Dissociation Constant (pKa)

11.95

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K913-0649 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K913-0649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K913-0649?
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What is the minimum amount of K913-0649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K913-0649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K913-0649
  • 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 K913-0649 available by request