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CID 53505118

PubChem CID
53505118
Structure
CID 53505118_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
329.4 g/mol
Dates
  • Create:
    2011-12-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53505118.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[[cyclopropyl-(4-ethylcyclohexyl)amino]methyl]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C18H27N5O/c1-3-12-4-6-13(7-5-12)23(14-8-9-14)11-16-20-17-15(18(24)21-16)10-19-22(17)2/h10,12-14,19H,3-9,11H2,1-2H3

2.1.3 InChIKey

ZIMYMVINVCBQAO-UHFFFAOYSA-N

2.1.4 SMILES

CCC1CCC(CC1)N(CC2=NC(=O)C3=CNN(C3=N2)C)C4CC4

2.2 Molecular Formula

C18H27N5O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
329.4 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
329.22156050 g/mol
Property Name
Monoisotopic Mass
Property Value
329.22156050 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.3A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
611
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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