8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione

C22H24N6O2 — CID 5037021

IUPAC8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCCN)n2Cc1ccccc1
InChIInChI=1S/C22H24N6O2/c1-26-19-18(20(29)28(22(26)30)15-17-10-6-3-7-11-17)27(21(25-19)24-13-12-23)14-16-8-4-2-5-9-16/h2-11H,12-15,23H2,1H3,(H,24,25)
InChIKeyIZPINEUUKPZBOQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.36
Rot. Bonds7

About 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione

8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione (PubChem CID 5037021) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
PubChem CID5037021
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCCN)n2Cc1ccccc1
InChIInChI=1S/C22H24N6O2/c1-26-19-18(20(29)28(22(26)30)15-17-10-6-3-7-11-17)27(21(25-19)24-13-12-23)14-16-8-4-2-5-9-16/h2-11H,12-15,23H2,1H3,(H,24,25)
InChIKeyIZPINEUUKPZBOQ-UHFFFAOYSA-N
XLogP1.36
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione (CID 5037021) is 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCCN)n2Cc1ccccc1.
What is the InChIKey of 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione?
The InChIKey is IZPINEUUKPZBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-26-19-18(20(29)28(22(26)30)15-17-10-6-3-7-11-17)27(21(25-19)24-13-12-23)14-16-8-4-2-5-9-16/h2-11H,12-15,23H2,1H3,(H,24,25).
What are the key properties of 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione?
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 5037021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).