8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione

C18H17N5O2 — CID 10854256

IUPAC8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O
InChIInChI=1S/C18H17N5O2/c1-4-10-23-17(24)15-16(22(3)18(23)25)20-14(21(15)2)9-8-12-6-5-7-13(19)11-12/h1,5-9,11H,10,19H2,2-3H3/b9-8+
InChIKeyRYRJXPYUPNGOSS-CMDGGOBGSA-N
MW335.37 g/mol
LogP0.82
Rot. Bonds3

About 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione

8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 10854256) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID10854256
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O
InChIInChI=1S/C18H17N5O2/c1-4-10-23-17(24)15-16(22(3)18(23)25)20-14(21(15)2)9-8-12-6-5-7-13(19)11-12/h1,5-9,11H,10,19H2,2-3H3/b9-8+
InChIKeyRYRJXPYUPNGOSS-CMDGGOBGSA-N
XLogP0.82
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
CID 146282996
1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 10024537
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
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-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 88896690
6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid
CID 54455470
1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72697651
8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 71717928
1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione
CID 154943129
8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione
CID 10827758

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione (CID 10854256) is 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is RYRJXPYUPNGOSS-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-4-10-23-17(24)15-16(22(3)18(23)25)20-14(21(15)2)9-8-12-6-5-7-13(19)11-12/h1,5-9,11H,10,19H2,2-3H3/b9-8+.
What are the key properties of 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 335.37 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 10854256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).