2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile

C20H15N5O3 — CID 25060615

IUPAC2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile
SMILESC#CCn1c(=O)c2c(nc(C#Cc3cccc(OC)c3)n2CC#N)n(C)c1=O
InChIInChI=1S/C20H15N5O3/c1-4-11-25-19(26)17-18(23(2)20(25)27)22-16(24(17)12-10-21)9-8-14-6-5-7-15(13-14)28-3/h1,5-7,13H,11-12H2,2-3H3
InChIKeySMOLILXXCAZPGH-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.46
Rot. Bonds3

About 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile

2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile (PubChem CID 25060615) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile
PubChem CID25060615
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile
SMILESC#CCn1c(=O)c2c(nc(C#Cc3cccc(OC)c3)n2CC#N)n(C)c1=O
InChIInChI=1S/C20H15N5O3/c1-4-11-25-19(26)17-18(23(2)20(25)27)22-16(24(17)12-10-21)9-8-14-6-5-7-15(13-14)28-3/h1,5-7,13H,11-12H2,2-3H3
InChIKeySMOLILXXCAZPGH-UHFFFAOYSA-N
XLogP0.46
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione
CID 87704941
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 24850584
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione
CID 166527742
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 25060079
8-[2-(3-ethyl-4-methoxyphenyl)ethynyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705724
8-[2-(4-ethenoxy-3-ethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione
CID 143705663
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione
CID 10078997
4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile
CID 88896655
2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile
CID 51058625

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile?
The IUPAC name of 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile (CID 25060615) is 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile.
What is the SMILES notation for 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile?
The canonical SMILES for 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile is C#CCn1c(=O)c2c(nc(C#Cc3cccc(OC)c3)n2CC#N)n(C)c1=O.
What is the InChIKey of 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile?
The InChIKey is SMOLILXXCAZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-4-11-25-19(26)17-18(23(2)20(25)27)22-16(24(17)12-10-21)9-8-14-6-5-7-15(13-14)28-3/h1,5-7,13H,11-12H2,2-3H3.
What are the key properties of 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile?
2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile has a molecular weight of 373.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile is sourced from PubChem (CID 25060615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).