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

C25H28N6O4 — CID 4898835

IUPAC8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C25H28N6O4/c1-17-6-4-7-18(14-17)15-31-20(26-22-21(31)24(33)28(3)25(34)27(22)2)16-29-9-11-30(12-10-29)23(32)19-8-5-13-35-19/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKeyXMGRWSMIJNTZPQ-UHFFFAOYSA-N
MW476.54 g/mol
LogP1.34
Rot. Bonds5

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

8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 4898835) 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-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID4898835
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C25H28N6O4/c1-17-6-4-7-18(14-17)15-31-20(26-22-21(31)24(33)28(3)25(34)27(22)2)16-29-9-11-30(12-10-29)23(32)19-8-5-13-35-19/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKeyXMGRWSMIJNTZPQ-UHFFFAOYSA-N
XLogP1.34
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-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-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 4898835) is 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is XMGRWSMIJNTZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-17-6-4-7-18(14-17)15-31-20(26-22-21(31)24(33)28(3)25(34)27(22)2)16-29-9-11-30(12-10-29)23(32)19-8-5-13-35-19/h4-8,13-14H,9-12,15-16H2,1-3H3.
What are the key properties of 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 476.54 g/mol, XLogP of 1.34, 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-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 4898835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).