3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione

C30H40N6O5S — CID 67268871

IUPAC3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione
SMILESCCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCS(C)(=O)=O)c(=O)n2CCc1cccc(N)c1
InChIInChI=1S/C30H40N6O5S/c1-3-33(18-19-37)16-17-34-26(22-23-9-5-4-6-10-23)32-28-27(34)29(38)36(14-8-20-42(2,40)41)30(39)35(28)15-13-24-11-7-12-25(31)21-24/h4-7,9-12,21,37H,3,8,13-20,22,31H2,1-2H3
InChIKeyFGGIOGYQYSAZJQ-UHFFFAOYSA-N
MW596.75 g/mol
LogP1.52
Rot. Bonds15

About 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione

3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione (PubChem CID 67268871) has the molecular formula C30H40N6O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione
PubChem CID67268871
Molecular FormulaC30H40N6O5S
Molecular Weight596.75 g/mol
Exact Mass596.28
IUPAC Name3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione
SMILESCCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCS(C)(=O)=O)c(=O)n2CCc1cccc(N)c1
InChIInChI=1S/C30H40N6O5S/c1-3-33(18-19-37)16-17-34-26(22-23-9-5-4-6-10-23)32-28-27(34)29(38)36(14-8-20-42(2,40)41)30(39)35(28)15-13-24-11-7-12-25(31)21-24/h4-7,9-12,21,37H,3,8,13-20,22,31H2,1-2H3
InChIKeyFGGIOGYQYSAZJQ-UHFFFAOYSA-N
XLogP1.52
TPSA145.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione?
The IUPAC name of 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione (CID 67268871) is 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione?
The canonical SMILES for 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione is CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCS(C)(=O)=O)c(=O)n2CCc1cccc(N)c1.
What is the InChIKey of 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione?
The InChIKey is FGGIOGYQYSAZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O5S/c1-3-33(18-19-37)16-17-34-26(22-23-9-5-4-6-10-23)32-28-27(34)29(38)36(14-8-20-42(2,40)41)30(39)35(28)15-13-24-11-7-12-25(31)21-24/h4-7,9-12,21,37H,3,8,13-20,22,31H2,1-2H3.
What are the key properties of 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione?
3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione has a molecular weight of 596.75 g/mol, XLogP of 1.52, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methylsulfonylpropyl)purine-2,6-dione is sourced from PubChem (CID 67268871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).