7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione

C24H24N6O2 — CID 1497610

IUPAC7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H24N6O2/c1-28-21-20(22(31)29(2)24(28)32)30(15-16-8-4-3-5-9-16)23(27-21)25-13-12-17-14-26-19-11-7-6-10-18(17)19/h3-11,14,26H,12-13,15H2,1-2H3,(H,25,27)
InChIKeyQONLDTIRHJGVNK-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.62
Rot. Bonds6

About 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione

7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 1497610) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID1497610
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H24N6O2/c1-28-21-20(22(31)29(2)24(28)32)30(15-16-8-4-3-5-9-16)23(27-21)25-13-12-17-14-26-19-11-7-6-10-18(17)19/h3-11,14,26H,12-13,15H2,1-2H3,(H,25,27)
InChIKeyQONLDTIRHJGVNK-UHFFFAOYSA-N
XLogP2.62
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (CID 1497610) is 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QONLDTIRHJGVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-28-21-20(22(31)29(2)24(28)32)30(15-16-8-4-3-5-9-16)23(27-21)25-13-12-17-14-26-19-11-7-6-10-18(17)19/h3-11,14,26H,12-13,15H2,1-2H3,(H,25,27).
What are the key properties of 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 428.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1497610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).