7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

C22H26N8O4 — CID 147821792

IUPAC7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCOc1cc(-c2nnc(Cn3c(N4CCNCC4)nc4c3c(=O)n(C)c(=O)n4C)o2)ccc1C
InChIInChI=1S/C22H26N8O4/c1-13-5-6-14(11-15(13)33-4)19-26-25-16(34-19)12-30-17-18(27(2)22(32)28(3)20(17)31)24-21(30)29-9-7-23-8-10-29/h5-6,11,23H,7-10,12H2,1-4H3
InChIKeyHPJMTPAAYQIYBI-UHFFFAOYSA-N
MW466.50 g/mol
LogP0.26
Rot. Bonds5

About 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 147821792) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID147821792
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCOc1cc(-c2nnc(Cn3c(N4CCNCC4)nc4c3c(=O)n(C)c(=O)n4C)o2)ccc1C
InChIInChI=1S/C22H26N8O4/c1-13-5-6-14(11-15(13)33-4)19-26-25-16(34-19)12-30-17-18(27(2)22(32)28(3)20(17)31)24-21(30)29-9-7-23-8-10-29/h5-6,11,23H,7-10,12H2,1-4H3
InChIKeyHPJMTPAAYQIYBI-UHFFFAOYSA-N
XLogP0.26
TPSA125.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[(3S)-3-methylpiperazin-1-yl]purine-2,6-dione
CID 149497731
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 137455498
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 137455299
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypyrrolidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 149332532
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 153220068
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione
CID 171801842
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 10273630
8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 137455378
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 91901319

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 147821792) is 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is COc1cc(-c2nnc(Cn3c(N4CCNCC4)nc4c3c(=O)n(C)c(=O)n4C)o2)ccc1C.
What is the InChIKey of 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is HPJMTPAAYQIYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-13-5-6-14(11-15(13)33-4)19-26-25-16(34-19)12-30-17-18(27(2)22(32)28(3)20(17)31)24-21(30)29-9-7-23-8-10-29/h5-6,11,23H,7-10,12H2,1-4H3.
What are the key properties of 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 466.50 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 147821792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).