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

C25H28N6O4 — CID 666962

IUPAC8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(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
InChIKeyCBISAXWWKWSWAO-UHFFFAOYSA-N
MW476.54 g/mol
LogP1.23
Rot. Bonds6

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

8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 666962) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID666962
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(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
InChIKeyCBISAXWWKWSWAO-UHFFFAOYSA-N
XLogP1.23
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

Purine-2,6(1H,3H)-dione, 1-(2-furfuryl)-3-(2-methylphenyl)-
CID 557426
8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 4894361
(R)-2-(2-(2-(8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-2,6-dioxo-2,3-dihydro-6H-purin-1(7H)-yl)acetyl)phenoxy)-N-methylacetamide
CID 10006926
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(phenylmethyl)-
CID 1084944
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084969
7-(2-Chlorobenzyl)-8-((2-furylmethyl)amino)-3-ME-3,7-dihydro-1H-purine-2,6-dione
CID 1081556
3-(4-fluorobenzyl)-8-(furan-2-ylmethyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 4971481
3-benzyl-8-[(furan-2-yl)methyl]-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
CID 4901642
8-(furan-2-ylmethyl)-1-methyl-3-propyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 6457777
7-(2-chlorobenzyl)-8-[(2-furylmethyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 660575
8-Benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
CID 11143352
8-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 4898835

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 666962) is 8-[[4-(furan-2-carbonyl)piperazin-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-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is CBISAXWWKWSWAO-UHFFFAOYSA-N. 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.
What are the key properties of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 476.54 g/mol, XLogP of 1.23, 6 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-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 666962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).