7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

C24H26N6O4 — CID 666199

IUPAC7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H26N6O4/c1-26-21-20(23(32)27(2)24(26)33)30(15-17-7-4-3-5-8-17)19(25-21)16-28-10-12-29(13-11-28)22(31)18-9-6-14-34-18/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeySGAORXFYSWBHFO-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.03
Rot. Bonds5

About 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 666199) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID666199
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H26N6O4/c1-26-21-20(23(32)27(2)24(26)33)30(15-17-7-4-3-5-8-17)19(25-21)16-28-10-12-29(13-11-28)22(31)18-9-6-14-34-18/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeySGAORXFYSWBHFO-UHFFFAOYSA-N
XLogP1.03
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 666199) is 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is SGAORXFYSWBHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-26-21-20(23(32)27(2)24(26)33)30(15-17-7-4-3-5-8-17)19(25-21)16-28-10-12-29(13-11-28)22(31)18-9-6-14-34-18/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 462.51 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 666199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).