8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione

C29H36N6O3 — CID 4624851

IUPAC8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCOCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C29H36N6O3/c1-4-38-20-19-35-24(30-27-26(35)28(36)32(3)29(37)31(27)2)21-33-15-17-34(18-16-33)25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,25H,4,15-21H2,1-3H3
InChIKeyRXHVZCHUIOPGFI-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.38
Rot. Bonds9

About 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 4624851) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID4624851
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCOCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C29H36N6O3/c1-4-38-20-19-35-24(30-27-26(35)28(36)32(3)29(37)31(27)2)21-33-15-17-34(18-16-33)25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,25H,4,15-21H2,1-3H3
InChIKeyRXHVZCHUIOPGFI-UHFFFAOYSA-N
XLogP2.38
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 4624851) is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione is CCOCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is RXHVZCHUIOPGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-4-38-20-19-35-24(30-27-26(35)28(36)32(3)29(37)31(27)2)21-33-15-17-34(18-16-33)25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,25H,4,15-21H2,1-3H3.
What are the key properties of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 516.65 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4624851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).