7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione

C20H22N6O3 — CID 22029482

IUPAC7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2OC)n(C)c1=O
InChIInChI=1S/C20H22N6O3/c1-4-11-25-18(27)16-17(23(2)20(25)28)22-19(24-12-9-21-10-13-24)26(16)14-7-5-6-8-15(14)29-3/h1,5-8,21H,9-13H2,2-3H3
InChIKeyXVEMJMVEPJICLO-UHFFFAOYSA-N
MW394.44 g/mol
LogP-0.06
Rot. Bonds4

About 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione

7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 22029482) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione
PubChem CID22029482
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2OC)n(C)c1=O
InChIInChI=1S/C20H22N6O3/c1-4-11-25-18(27)16-17(23(2)20(25)28)22-19(24-12-9-21-10-13-24)26(16)14-7-5-6-8-15(14)29-3/h1,5-8,21H,9-13H2,2-3H3
InChIKeyXVEMJMVEPJICLO-UHFFFAOYSA-N
XLogP-0.06
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid
CID 22029407
7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029444
2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029432
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
CID 22029727
2-ethyl-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4890611
2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
CID 22029835
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029529
methane;1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159936155
2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4887931
1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029882

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione (CID 22029482) is 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2OC)n(C)c1=O.
What is the InChIKey of 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is XVEMJMVEPJICLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-4-11-25-18(27)16-17(23(2)20(25)28)22-19(24-12-9-21-10-13-24)26(16)14-7-5-6-8-15(14)29-3/h1,5-8,21H,9-13H2,2-3H3.
What are the key properties of 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione?
7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 394.44 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 22029482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).