7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid

C31H38N6O7 — CID 110183027

IUPAC7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)C(O)c1ccccc1.CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1
InChIInChI=1S/C18H23N5O3.C13H15NO4/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2;1-9(14-11(15)7-8-12(16)17)13(18)10-5-3-2-4-6-10/h4-8,11-12,15,19,24H,9-10H2,1-3H3;2-9,13,18H,1H3,(H,14,15)(H,16,17)/b;8-7+
InChIKeyWSHCJEUOGAEQPZ-ILHSMLOTSA-N
MW606.68 g/mol
LogP1.01
Rot. Bonds11

About 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid

7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 110183027) has the molecular formula C31H38N6O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID110183027
Molecular FormulaC31H38N6O7
Molecular Weight606.68 g/mol
Exact Mass606.28
IUPAC Name7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)C(O)c1ccccc1.CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1
InChIInChI=1S/C18H23N5O3.C13H15NO4/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2;1-9(14-11(15)7-8-12(16)17)13(18)10-5-3-2-4-6-10/h4-8,11-12,15,19,24H,9-10H2,1-3H3;2-9,13,18H,1H3,(H,14,15)(H,16,17)/b;8-7+
InChIKeyWSHCJEUOGAEQPZ-ILHSMLOTSA-N
XLogP1.01
TPSA180.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3047123
1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
CID 3066594
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 122635857
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
CID 21143404
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid (CID 110183027) is 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)C(O)c1ccccc1.CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1.
What is the InChIKey of 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is WSHCJEUOGAEQPZ-ILHSMLOTSA-N. The full InChI is InChI=1S/C18H23N5O3.C13H15NO4/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2;1-9(14-11(15)7-8-12(16)17)13(18)10-5-3-2-4-6-10/h4-8,11-12,15,19,24H,9-10H2,1-3H3;2-9,13,18H,1H3,(H,14,15)(H,16,17)/b;8-7+.
What are the key properties of 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 606.68 g/mol, XLogP of 1.01, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 110183027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).