7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

C25H27N5O2 — CID 110176363

IUPAC7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN(C/C=C/c2ccccc2)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C25H27N5O2/c1-27-23-22(24(31)28(2)25(27)32)30(19-26-23)17-16-29(18-21-12-7-4-8-13-21)15-9-14-20-10-5-3-6-11-20/h3-14,19H,15-18H2,1-2H3/b14-9+
InChIKeyDAWUKWXCZUBNJJ-NTEUORMPSA-N
MW429.52 g/mol
LogP2.65
Rot. Bonds8

About 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110176363) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110176363
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN(C/C=C/c2ccccc2)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C25H27N5O2/c1-27-23-22(24(31)28(2)25(27)32)30(19-26-23)17-16-29(18-21-12-7-4-8-13-21)15-9-14-20-10-5-3-6-11-20/h3-14,19H,15-18H2,1-2H3/b14-9+
InChIKeyDAWUKWXCZUBNJJ-NTEUORMPSA-N
XLogP2.65
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175758
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide
CID 110176355
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
7-[3-[benzyl(prop-2-enyl)amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 110175756
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 21490694
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962

Frequently Asked Questions

What is the IUPAC name of 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione (CID 110176363) is 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCN(C/C=C/c2ccccc2)Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DAWUKWXCZUBNJJ-NTEUORMPSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-27-23-22(24(31)28(2)25(27)32)30(19-26-23)17-16-29(18-21-12-7-4-8-13-21)15-9-14-20-10-5-3-6-11-20/h3-14,19H,15-18H2,1-2H3/b14-9+.
What are the key properties of 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 429.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110176363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).