7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

C28H34N6O3 — CID 3087869

IUPAC7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C28H34N6O3/c1-30-26-24(27(35)31(2)28(30)36)34(21-29-26)18-17-32-13-15-33(16-14-32)19-20-37-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,25H,13-20H2,1-2H3
InChIKeyBJURZOQTDNEXRP-UHFFFAOYSA-N
MW502.62 g/mol
LogP1.86
Rot. Bonds9

About 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3087869) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3087869
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C28H34N6O3/c1-30-26-24(27(35)31(2)28(30)36)34(21-29-26)18-17-32-13-15-33(16-14-32)19-20-37-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,25H,13-20H2,1-2H3
InChIKeyBJURZOQTDNEXRP-UHFFFAOYSA-N
XLogP1.86
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

Dimenhydrinate
CID 10660
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione
CID 5489638
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-, monohydrochloride
CID 5492688
1,3-Dimethyl-8-morpholin-4-ylmethyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 647188
8-Benzyloxycaffeine
CID 223566
Diisobutylaminobenzoyloxypropyl Theophylline
CID 11971452
8-(3-Fluorobenzyloxy)caffeine
CID 46232853
8-[(3-Trifluoromethyl)benzyloxy]caffeine
CID 46232854
8-(3-Methylbenzyloxy)caffeine
CID 46232855
1,3-Dimethyl-8-(4-morpholinyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 981032
1,3-Dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione
CID 4808153
Norephendrinetheophylline
CID 71740

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione (CID 3087869) is 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O.
What is the InChIKey of 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BJURZOQTDNEXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-30-26-24(27(35)31(2)28(30)36)34(21-29-26)18-17-32-13-15-33(16-14-32)19-20-37-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,25H,13-20H2,1-2H3.
What are the key properties of 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 502.62 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3087869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).