Y502-1000 Screening compound: 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-methyl-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

Y502-1000 Screening compound: 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-methyl-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetamide
Y502-1000 Screening compound: 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-methyl-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-1000
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-methyl-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-3(4H)-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

Y502-1000

Molecular Formula

C20H21ClF3N5O2S (C20 H21 ClF3 N5 O2 S)

Compound Name

2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-methyl-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

IUPAC name

2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-{5-methyl-3-oxo-8-thia-46-diazatricyclo[7.6.0.0^{27}]pentadeca-1(9)2(7)5-trien-4-yl}acetamide

SMILES

Cc(n(CC(NN(C(C)=Nc1c2c(CCCCCC3)c3s1)C2=O)=O)nc1C(F)(F)F)c1Cl

InChI

InChI=1S/C20H21ClF3N5O2S/c1-10-16(21)17(20(22,23)24)27-28(10)9-14(30)26-29-11(2)25-18-15(19(29)31)12-7-5-3-4-6-8-13(12)32-18/h3-9H2,1-2H3,(H,26,30)

InChI Key

KOGAFDUJHXVQRD-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.505

Distribution Coefficient, logD

3.505

Water Solubility, LogSw

-4.84

Polar Surface Area

65.474

Acid Dissociation Constant (pKa)

11.06

Base Dissociation Constant (pKb)

2.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

Y502-1000 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y502-1000 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-1000?
Check Price and Availability of Y502-1000, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of Y502-1000 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-1000
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-1000
  • 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 Y502-1000 available by request