3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione

C22H32N6O3 — CID 46229272

IUPAC3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C22H32N6O3/c1-3-10-28-21(30)19-20(24-16-26(19)13-12-25(4-2)14-15-29)27(22(28)31)11-9-17-5-7-18(23)8-6-17/h5-8,16,29H,3-4,9-15,23H2,1-2H3
InChIKeyVNYUXHOJOYUEEJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP0.91
Rot. Bonds11

About 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione

3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione (PubChem CID 46229272) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione
PubChem CID46229272
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C22H32N6O3/c1-3-10-28-21(30)19-20(24-16-26(19)13-12-25(4-2)14-15-29)27(22(28)31)11-9-17-5-7-18(23)8-6-17/h5-8,16,29H,3-4,9-15,23H2,1-2H3
InChIKeyVNYUXHOJOYUEEJ-UHFFFAOYSA-N
XLogP0.91
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione?
The IUPAC name of 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione (CID 46229272) is 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione?
The canonical SMILES for 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O.
What is the InChIKey of 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione?
The InChIKey is VNYUXHOJOYUEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-3-10-28-21(30)19-20(24-16-26(19)13-12-25(4-2)14-15-29)27(22(28)31)11-9-17-5-7-18(23)8-6-17/h5-8,16,29H,3-4,9-15,23H2,1-2H3.
What are the key properties of 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione?
3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione has a molecular weight of 428.54 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 46229272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).