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ONO-4059 analog 5mg

CAT: 0628-A15558-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A15558-5Size:5 mg
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CAS Number
1351635-67-0

Chemical Information

6-amino-7-(4-phenoxyphenyl)-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-8-one
CAS Number1351635-67-0
PubChem CID89455219
IUPAC Name6-amino-7-(4-phenoxyphenyl)-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-8-one
Molecular FormulaC25H24N6O3
Molecular Weight456.5
XLogP2.9
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity751
SMILES
C=CC(=O)N1CCC[C@@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H24N6O3/c1-2-21(32)29-14-6-7-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1
InChIKey
KSUDUUBCXJUFRL-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of 6-amino-7-(4-phenoxyphenyl)-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-8-one
CAS: 1351635-67-0
CID: 89455219
Formula: C25H24N6O3
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass456.19098865
Monoisotopic Mass456.19098865
Topological Polar Surface Area105 Ų
Heavy Atom Count34
Formal Charge0
Complexity751
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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