8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

C26H30N6O4 — CID 3337960

IUPAC8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIInChI=1S/C26H30N6O4/c1-28-23-22(25(34)29(2)26(28)35)32(12-6-10-19-8-4-3-5-9-19)21(27-23)18-30-13-15-31(16-14-30)24(33)20-11-7-17-36-20/h3-5,7-9,11,17H,6,10,12-16,18H2,1-2H3
InChIKeyBWGQKEDDQMXMKG-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.62
Rot. Bonds7

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

8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 3337960) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID3337960
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIInChI=1S/C26H30N6O4/c1-28-23-22(25(34)29(2)26(28)35)32(12-6-10-19-8-4-3-5-9-19)21(27-23)18-30-13-15-31(16-14-30)24(33)20-11-7-17-36-20/h3-5,7-9,11,17H,6,10,12-16,18H2,1-2H3
InChIKeyBWGQKEDDQMXMKG-UHFFFAOYSA-N
XLogP1.62
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione with MolForge

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Related Compounds

8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 7008279
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
7-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3070238
2-[8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 7007922
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 4092882
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione
CID 121370202
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 2987560
ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (CID 3337960) is 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is BWGQKEDDQMXMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-28-23-22(25(34)29(2)26(28)35)32(12-6-10-19-8-4-3-5-9-19)21(27-23)18-30-13-15-31(16-14-30)24(33)20-11-7-17-36-20/h3-5,7-9,11,17H,6,10,12-16,18H2,1-2H3.
What are the key properties of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 490.56 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 3337960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).