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US10172859, Example 439

PubChem CID
118954767
Structure
US10172859, Example 439_small.png
US10172859, Example 439_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL17602430
  • BDBM316016
  • US10172859, Example 439
  • [2,4-Difluoro-5-(7- morpholin-4-yl- quinazolin-4-yl)- phenyl]thieno[3,2-d}- pyrimidin-4-yl- methanol1H NMR (500 MHz, DMSO-d6) ppm = 9.07 (s,1H), 9.05 (s, 1H), 8.47 (d, J = 5.6, 1H), 7.76 (t,J = 8.0, 1H), 7.61 (d, J = 5.6, 1H), 7.54-7.46 (m,3H), 7.21-7.16 (m, 2H), 6.32 (d, J = 4.8, 1H), 3.80-3.74 (m, 4H), 3.46-3.41 (m, 4H).
Molecular Weight
491.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-04-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US10172859, Example 439.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-thieno[3,2-d]pyrimidin-4-ylmethanol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C25H19F2N5O2S/c26-18-11-19(27)17(24(33)23-25-20(3-8-35-25)28-12-31-23)10-16(18)22-15-2-1-14(9-21(15)29-13-30-22)32-4-6-34-7-5-32/h1-3,8-13,24,33H,4-7H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

YGCAKHZAOVAPCB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1COCCN1C2=CC3=C(C=C2)C(=NC=N3)C4=CC(=C(C=C4F)F)C(C5=NC=NC6=C5SC=C6)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H19F2N5O2S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
491.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
491.12275236 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
491.12275236 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
113 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
721
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2015.09.10)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

CONTENTS