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CID 25844620

PubChem CID
25844620
Structure
CID 25844620_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
455.5 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25844620.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

2.1.2 InChI

InChI=1S/C26H25N5O3/c1-4-34-21-13-18(10-11-20(21)32)19-14-22(33)29-25-23(19)24(17-8-6-5-7-9-17)30-31(25)26-27-15(2)12-16(3)28-26/h5-13,19,30,32H,4,14H2,1-3H3/t19-/m1/s1

2.1.3 InChIKey

PINSJFADTGVYSV-LJQANCHMSA-N

2.1.4 SMILES

CCOC1=C(C=CC(=C1)[C@H]2CC(=O)N=C3C2=C(NN3C4=NC(=CC(=N4)C)C)C5=CC=CC=C5)O

2.2 Molecular Formula

C26H25N5O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
455.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
455.19573968 g/mol
Property Name
Monoisotopic Mass
Property Value
455.19573968 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.9 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
813
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS