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

C21H28N6O4 — CID 4230513

IUPAC8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H28N6O4/c1-14(2)12-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-7-9-26(10-8-25)19(28)15-6-5-11-31-15/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyFOQQVEVTCNPOOG-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.64
Rot. Bonds5

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

8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 4230513) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID4230513
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H28N6O4/c1-14(2)12-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-7-9-26(10-8-25)19(28)15-6-5-11-31-15/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyFOQQVEVTCNPOOG-UHFFFAOYSA-N
XLogP0.64
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

Furafylline
CID 3433
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
8-(Furan-2-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2816272
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
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
2-Benzyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-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
[4-(1-Ethyl-1H-benzoimidazol-2-yl)-piperazin-1-yl]-furan-2-yl-methanone
CID 24746801
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
1,3-Dipropyl-8-(2-furanyl)xanthine
CID 14154537

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione (CID 4230513) is 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is FOQQVEVTCNPOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-14(2)12-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-7-9-26(10-8-25)19(28)15-6-5-11-31-15/h5-6,11,14H,7-10,12-13H2,1-4H3.
What are the key properties of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione?
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 428.49 g/mol, XLogP of 0.64, 5 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-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 4230513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).