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

C25H29N6O4+ — CID 7008279

IUPAC8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C[NH+]3CCN(C(=O)c4ccco4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C25H28N6O4/c1-27-22-21(24(33)28(2)25(27)34)31(11-10-18-7-4-3-5-8-18)20(26-22)17-29-12-14-30(15-13-29)23(32)19-9-6-16-35-19/h3-9,16H,10-15,17H2,1-2H3/p+1
InChIKeyCBISAXWWKWSWAO-UHFFFAOYSA-O
MW477.55 g/mol
LogP-0.19
Rot. Bonds6

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

8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 7008279) has the molecular formula C25H29N6O4+ and a molecular weight of 477.55 g/mol. Its IUPAC name is 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID7008279
Molecular FormulaC25H29N6O4+
Molecular Weight477.55 g/mol
Exact Mass477.22
IUPAC Name8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C[NH+]3CCN(C(=O)c4ccco4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C25H28N6O4/c1-27-22-21(24(33)28(2)25(27)34)31(11-10-18-7-4-3-5-8-18)20(26-22)17-29-12-14-30(15-13-29)23(32)19-9-6-16-35-19/h3-9,16H,10-15,17H2,1-2H3/p+1
InChIKeyCBISAXWWKWSWAO-UHFFFAOYSA-O
XLogP-0.19
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3337960
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
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 4092882
ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate
CID 7007904
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135777794
7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione
CID 7008540
furan-2-yl-[4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazin-4-ium-1-yl]methanone
CID 6986222
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 7008279) is 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(C[NH+]3CCN(C(=O)c4ccco4)CC3)n2CCc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is CBISAXWWKWSWAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N6O4/c1-27-22-21(24(33)28(2)25(27)34)31(11-10-18-7-4-3-5-8-18)20(26-22)17-29-12-14-30(15-13-29)23(32)19-9-6-16-35-19/h3-9,16H,10-15,17H2,1-2H3/p+1.
What are the key properties of 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 477.55 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 7008279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).