An official website of the United States government

US10793575, Example 84

PubChem CID
139529614
Structure
US10793575, Example 84_small.png
US10793575, Example 84_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL21403289
  • BDBM468315
  • US10793575, Example 84
  • 2-{3-[2-amino-6- (1-propionyl-1,2,3,6- tetrahydropyridin-4-yl)- 7H-pyrrolo[2,3- d]pyrimidin-4-yl]- 2-(hydroxy- methyl)phenyl}-6- cyclopropyl- 8-fluoroisoquinolin- 1(2H)-one
Molecular Weight
578.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-11-02
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US10793575, Example 84.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[2-amino-6-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C33H31FN6O3/c1-2-28(42)39-11-8-19(9-12-39)26-16-23-30(37-33(35)38-31(23)36-26)22-4-3-5-27(24(22)17-41)40-13-10-20-14-21(18-6-7-18)15-25(34)29(20)32(40)43/h3-5,8,10,13-16,18,41H,2,6-7,9,11-12,17H2,1H3,(H3,35,36,37,38)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CCC(=O)N1CCC(=CC1)C2=CC3=C(N=C(N=C3N2)N)C4=C(C(=CC=C4)N5C=CC6=CC(=CC(=C6C5=O)F)C7CC7)CO
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C33H31FN6O3
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
578.6 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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
578.24416703 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
578.24416703 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
128Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1130
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
0
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 2019.06.18)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

5.4 Chemical-Disease Co-Occurrences in Patents

5.5 Chemical-Gene Co-Occurrences in Patents

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

CONTENTS