8016-6349 Screening compound: N~1~-[5-({[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)-1,3,4-thiadiazol-2-yl]acetamide

8016-6349 Screening compound: N~1~-[5-({[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
8016-6349 Screening compound: N~1~-[5-({[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)-1,3,4-thiadiazol-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6349
N~1~-[5-({[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)-1,3,4-thiadiazol-2-yl]acetamide

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

8016-6349

Molecular Formula

C13H12F3N7O6S2 (C13 H12 F3 N7 O6 S2)

Compound Name

N~1~-[5-({[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)-1,3,4-thiadiazol-2-yl]acetamide

IUPAC name

N-(5-{[13-dimethyl-246-trioxo-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl]sulfamoyl}-134-thiadiazol-2-yl)acetamide

SMILES

CC(Nc(s1)nnc1S(NC(C(F)(F)F)(C(C(N1C)=O)=C(N2)N(C)C1=O)C2=O)(=O)=O)=O

InChI

InChI=1S/C13H12F3N7O6S2/c1-4(24)17-9-19-20-10(30-9)31(28,29)21-12(13(14,15)16)5-6(18-8(12)26)22(2)11(27)23(3)7(5)25/h21H,1-3H3,(H,18,26)(H,17,19,24)/t12-/m0/s1

InChI Key

LAJCLBLJNLPUFH-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD05857942

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.41

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

0.338

Distribution Coefficient, logD

-5.861

Water Solubility, LogSw

-2.05

Polar Surface Area

145.477

Acid Dissociation Constant (pKa)

1.20

Base Dissociation Constant (pKb)

-6.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

8016-6349 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 8016-6349 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6349
  • 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 8016-6349 available by request