C791-0679 Screening compound: N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3-morpholinopropyl)urea

C791-0679 Screening compound: N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3-morpholinopropyl)urea
C791-0679 Screening compound: N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3-morpholinopropyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0679
N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3-morpholinopropyl)urea

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

C791-0679

Molecular Formula

C21H31N5O3S (C21 H31 N5 O3 S)

Compound Name

N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3-morpholinopropyl)urea

IUPAC name

3-{412-dimethyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-trien-5-yl}-1-[3-(morpholin-4-yl)propyl]urea

SMILES

CC(CCC1=Nc2c3c(C)c(NC(NCCCN4CCOCC4)=O)s2)CCN1C3=O

InChI

InChI=1S/C21H31N5O3S/c1-14-4-5-16-23-19-17(20(27)26(16)9-6-14)15(2)18(30-19)24-21(28)22-7-3-8-25-10-12-29-13-11-25/h14H,3-13H2,1-2H3,(H2,22,24,28)/t14-/m1/s1

InChI Key

OVTVJQRGPAZMHO-CQSZACIVSA-N

MDL Number (MFCD)

MFCD14795840

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.714

Distribution Coefficient, logD

1.415

Water Solubility, LogSw

-2.46

Polar Surface Area

70.756

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

7.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

C791-0679 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C791-0679 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0679?
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What is the minimum amount of C791-0679 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0679
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0679
  • 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 C791-0679 available by request