C791-0664 Screening compound: ethyl 4-{[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate

C791-0664 Screening compound: ethyl 4-{[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate
C791-0664 Screening compound: ethyl 4-{[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0664
ethyl 4-{[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate

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

C791-0664

Molecular Formula

C21H29N5O4S (C21 H29 N5 O4 S)

Compound Name

ethyl 4-{[(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)amino]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-({412-dimethyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-trien-5-yl}carbamoyl)piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(Nc1c(C)c(C(N(CCC(C)CC2)C2=N2)=O)c2s1)=O)=O

InChI

InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1

InChI Key

XBHQVTSPEFNYKC-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD14795835

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.699

Distribution Coefficient, logD

2.698

Water Solubility, LogSw

-2.96

Polar Surface Area

73.647

Acid Dissociation Constant (pKa)

10.61

Base Dissociation Constant (pKb)

0.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

C791-0664 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C791-0664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0664?
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What is the minimum amount of C791-0664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0664
  • 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 C791-0664 available by request