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

C25H28N6O3 — CID 646003

IUPAC8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H28N6O3/c1-17-5-4-6-18(15-17)16-31-21-22(28(2)25(33)27-23(21)32)26-24(31)30-13-11-29(12-14-30)19-7-9-20(34-3)10-8-19/h4-10,15H,11-14,16H2,1-3H3,(H,27,32,33)
InChIKeyRVDFNVRUAHBFKQ-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.12
Rot. Bonds5

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

8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 646003) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID646003
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H28N6O3/c1-17-5-4-6-18(15-17)16-31-21-22(28(2)25(33)27-23(21)32)26-24(31)30-13-11-29(12-14-30)19-7-9-20(34-3)10-8-19/h4-10,15H,11-14,16H2,1-3H3,(H,27,32,33)
InChIKeyRVDFNVRUAHBFKQ-UHFFFAOYSA-N
XLogP2.12
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 646003) is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is RVDFNVRUAHBFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17-5-4-6-18(15-17)16-31-21-22(28(2)25(33)27-23(21)32)26-24(31)30-13-11-29(12-14-30)19-7-9-20(34-3)10-8-19/h4-10,15H,11-14,16H2,1-3H3,(H,27,32,33).
What are the key properties of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 460.54 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 646003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).