8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C24H36N6O4 — CID 16805112

About 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 16805112) has the molecular formula C24H36N6O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 16805112
• Molecular Formula: C24H36N6O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.28
• IUPAC Name: 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccc(C)c(C)c1
• InChI: InChI=1S/C24H36N6O4/c1-7-29(8-2)12-11-25-23-26-21-20(22(32)28(6)24(33)27(21)5)30(23)14-18(31)15-34-19-10-9-16(3)17(4)13-19/h9-10,13,18,31H,7-8,11-12,14-15H2,1-6H3,(H,25,26)
• InChIKey: NSXNTMAWUANMPA-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 106.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 16805112) is 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccc(C)c(C)c1.

What is the InChIKey of 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is NSXNTMAWUANMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O4/c1-7-29(8-2)12-11-25-23-26-21-20(22(32)28(6)24(33)27(21)5)30(23)14-18(31)15-34-19-10-9-16(3)17(4)13-19/h9-10,13,18,31H,7-8,11-12,14-15H2,1-6H3,(H,25,26).

What are the key properties of 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?

8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 472.59 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 16805112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).