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

C28H34N6O3 — CID 3422137

IUPAC8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C28H34N6O3/c1-30-26-25(27(35)31(2)28(30)36)34(18-19-37-3)23(29-26)20-32-14-16-33(17-15-32)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,24H,14-20H2,1-3H3
InChIKeyVKWOASKYHXKRSK-UHFFFAOYSA-N
MW502.62 g/mol
LogP1.99
Rot. Bonds8

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

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3422137) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3422137
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C28H34N6O3/c1-30-26-25(27(35)31(2)28(30)36)34(18-19-37-3)23(29-26)20-32-14-16-33(17-15-32)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,24H,14-20H2,1-3H3
InChIKeyVKWOASKYHXKRSK-UHFFFAOYSA-N
XLogP1.99
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 3422137) is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is COCCn1c(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-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is VKWOASKYHXKRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-30-26-25(27(35)31(2)28(30)36)34(18-19-37-3)23(29-26)20-32-14-16-33(17-15-32)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,24H,14-20H2,1-3H3.
What are the key properties of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 502.62 g/mol, XLogP of 1.99, 8 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-methoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3422137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).