3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione

C37H30N8O5 — CID 157395062

IUPAC3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3cccc(C)c3)n2C)n(C)c1=O.C#CCn1c(=O)c2c(nc(C#Cc3cccc(O)c3)n2C)n(C)c1=O
InChIInChI=1S/C19H16N4O2.C18H14N4O3/c1-5-11-23-18(24)16-17(22(4)19(23)25)20-15(21(16)3)10-9-14-8-6-7-13(2)12-14;1-4-10-22-17(24)15-16(21(3)18(22)25)19-14(20(15)2)9-8-12-6-5-7-13(23)11-12/h1,6-8,12H,11H2,2-4H3;1,5-7,11,23H,10H2,2-3H3
InChIKeyBMLXINDGLPIOIW-UHFFFAOYSA-N
MW666.70 g/mol
LogP0.95
Rot. Bonds2

About 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione

3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 157395062) has the molecular formula C37H30N8O5 and a molecular weight of 666.70 g/mol. Its IUPAC name is 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID157395062
Molecular FormulaC37H30N8O5
Molecular Weight666.70 g/mol
Exact Mass666.23
IUPAC Name3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3cccc(C)c3)n2C)n(C)c1=O.C#CCn1c(=O)c2c(nc(C#Cc3cccc(O)c3)n2C)n(C)c1=O
InChIInChI=1S/C19H16N4O2.C18H14N4O3/c1-5-11-23-18(24)16-17(22(4)19(23)25)20-15(21(16)3)10-9-14-8-6-7-13(2)12-14;1-4-10-22-17(24)15-16(21(3)18(22)25)19-14(20(15)2)9-8-12-6-5-7-13(23)11-12/h1,6-8,12H,11H2,2-4H3;1,5-7,11,23H,10H2,2-3H3
InChIKeyBMLXINDGLPIOIW-UHFFFAOYSA-N
XLogP0.95
TPSA143.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione with MolForge

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Related Compounds

3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione
CID 87704941
2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile
CID 25060615
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 24850584
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 88896690
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
8-[2-(3-ethyl-4-methoxyphenyl)ethynyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705724
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 25060079
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
CID 146283110
8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705663
8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 10854256
8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 146283118

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione (CID 157395062) is 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(C#Cc3cccc(C)c3)n2C)n(C)c1=O.C#CCn1c(=O)c2c(nc(C#Cc3cccc(O)c3)n2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is BMLXINDGLPIOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2.C18H14N4O3/c1-5-11-23-18(24)16-17(22(4)19(23)25)20-15(21(16)3)10-9-14-8-6-7-13(2)12-14;1-4-10-22-17(24)15-16(21(3)18(22)25)19-14(20(15)2)9-8-12-6-5-7-13(23)11-12/h1,6-8,12H,11H2,2-4H3;1,5-7,11,23H,10H2,2-3H3.
What are the key properties of 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 666.70 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 157395062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).