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

C20H26N6O4 — CID 3669496

IUPAC8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H26N6O4/c1-4-7-26-15(21-17-16(26)19(28)23(3)20(29)22(17)2)13-24-8-10-25(11-9-24)18(27)14-6-5-12-30-14/h5-6,12H,4,7-11,13H2,1-3H3
InChIKeyBCWXIMFFQBZFRO-UHFFFAOYSA-N
MW414.47 g/mol
LogP0.39
Rot. Bonds5

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

8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione (PubChem CID 3669496) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
PubChem CID3669496
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H26N6O4/c1-4-7-26-15(21-17-16(26)19(28)23(3)20(29)22(17)2)13-24-8-10-25(11-9-24)18(27)14-6-5-12-30-14/h5-6,12H,4,7-11,13H2,1-3H3
InChIKeyBCWXIMFFQBZFRO-UHFFFAOYSA-N
XLogP0.39
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione (CID 3669496) is 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione is CCCn1c(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-propylpurine-2,6-dione?
The InChIKey is BCWXIMFFQBZFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-4-7-26-15(21-17-16(26)19(28)23(3)20(29)22(17)2)13-24-8-10-25(11-9-24)18(27)14-6-5-12-30-14/h5-6,12H,4,7-11,13H2,1-3H3.
What are the key properties of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione has a molecular weight of 414.47 g/mol, XLogP of 0.39, 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-propylpurine-2,6-dione is sourced from PubChem (CID 3669496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).