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CID 57334871

PubChem CID
57334871
Structure
CID 57334871_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
956.1 g/mol
Dates
  • Create:
    2012-06-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 57334871.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

2.1.2 InChI

InChI=1S/C22H28FN3O6S.C22H30N6O4S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/b10-9+;/t16-,17-;/m1./s1

2.1.3 InChIKey

UFWUYTZYDSMZFB-DHMAKVBVSA-N

2.1.4 SMILES

Isomeric SMILES
CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

2.2 Molecular Formula

C44H58FN9O10S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
956.1 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Property Name
Rotatable Bond Count
Property Value
17
Property Name
Exact Mass
Property Value
955.37320959 g/mol
Property Name
Monoisotopic Mass
Property Value
955.37320959 g/mol
Property Name
Topological Polar Surface Area
Property Value
267A^2
Property Name
Heavy Atom Count
Property Value
66
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1600
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS