C117-0222 Screening compound: 5-[4-(dimethylamino)phenyl]-2-{[(2-fluorophenyl)methyl]sulfanyl}-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0222 Screening compound: 5-[4-(dimethylamino)phenyl]-2-{[(2-fluorophenyl)methyl]sulfanyl}-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0222 Screening compound: 5-[4-(dimethylamino)phenyl]-2-{[(2-fluorophenyl)methyl]sulfanyl}-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C117-0222
5-[4-(dimethylamino)phenyl]-2-{[(2-fluorophenyl)methyl]sulfanyl}-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

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

C117-0222

Molecular Formula

C28H29FN4O2S (C28 H29 FN4 O2 S)

Compound Name

5-[4-(dimethylamino)phenyl]-2-{[(2-fluorophenyl)methyl]sulfanyl}-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

5-[4-(dimethylamino)phenyl]-2-{[(2-fluorophenyl)methyl]sulfanyl}-88-dimethyl-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CC(C)(C1)CC(NC(N=C(N2)SCc(cccc3)c3F)=C(C3c(cc4)ccc4N(C)C)C2=O)=C3C1=O

InChI

InChI=1S/C28H29FN4O2S/c1-28(2)13-20-23(21(34)14-28)22(16-9-11-18(12-10-16)33(3)4)24-25(30-20)31-27(32-26(24)35)36-15-17-7-5-6-8-19(17)29/h5-12,22H,13-15H2,1-4H3,(H2,30,31,32,35)/t22-/m1/s1

InChI Key

XCDOGDYAMCJJDD-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD04457397

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.544

Distribution Coefficient, logD

2.724

Water Solubility, LogSw

-4.45

Polar Surface Area

60.155

Acid Dissociation Constant (pKa)

5.59

Base Dissociation Constant (pKb)

8.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

References: we are preparing a list of scientific research reports with C117-0222 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C117-0222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0222
  • 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 C117-0222 available by request