8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione

C41H38N8O8 — CID 158941085

IUPAC8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione
SMILESC#CCn1c(=O)c2[nH]c(C#Cc3ccc(OC)c(OC)c3)nc2n(CC)c1=O.C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C21H20N4O4.C20H18N4O4/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5;1-5-11-24-19(25)17-18(23(6-2)20(24)26)22-16(21-17)10-8-13-7-9-14(27-3)15(12-13)28-4/h1,8,10,13H,7,12H2,2-5H3;1,7,9,12H,6,11H2,2-4H3,(H,21,22)
InChIKeyJKGHVVOWSKPXEC-UHFFFAOYSA-N
MW770.80 g/mol
LogP1.92
Rot. Bonds8

About 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione

8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione (PubChem CID 158941085) has the molecular formula C41H38N8O8 and a molecular weight of 770.80 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione
PubChem CID158941085
Molecular FormulaC41H38N8O8
Molecular Weight770.80 g/mol
Exact Mass770.28
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione
SMILESC#CCn1c(=O)c2[nH]c(C#Cc3ccc(OC)c(OC)c3)nc2n(CC)c1=O.C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C21H20N4O4.C20H18N4O4/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5;1-5-11-24-19(25)17-18(23(6-2)20(24)26)22-16(21-17)10-8-13-7-9-14(27-3)15(12-13)28-4/h1,8,10,13H,7,12H2,2-5H3;1,7,9,12H,6,11H2,2-4H3,(H,21,22)
InChIKeyJKGHVVOWSKPXEC-UHFFFAOYSA-N
XLogP1.92
TPSA171.42 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1)
CID 5379539
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448586
1H-Purine-2,6-dione, 3,7-dihydro-1,3-di-2-propenyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448604
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dibutyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448606
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119
8-(3,4-dimethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 936858
8-[(1,3-benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 657477

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione (CID 158941085) is 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione is C#CCn1c(=O)c2[nH]c(C#Cc3ccc(OC)c(OC)c3)nc2n(CC)c1=O.C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione?
The InChIKey is JKGHVVOWSKPXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4.C20H18N4O4/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5;1-5-11-24-19(25)17-18(23(6-2)20(24)26)22-16(21-17)10-8-13-7-9-14(27-3)15(12-13)28-4/h1,8,10,13H,7,12H2,2-5H3;1,7,9,12H,6,11H2,2-4H3,(H,21,22).
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione?
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione has a molecular weight of 770.80 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione is sourced from PubChem (CID 158941085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).