7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

C26H37N5O4 — CID 16805284

About 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 16805284) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
• PubChem CID: 16805284
• Molecular Formula: C26H37N5O4
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.28
• IUPAC Name: 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
• SMILES: Cc1ccc(C(C)C)c(OCC(O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C26H37N5O4/c1-16(2)20-8-7-18(4)13-21(20)35-15-19(32)14-31-22-23(28(5)26(34)29(6)24(22)33)27-25(31)30-11-9-17(3)10-12-30/h7-8,13,16-17,19,32H,9-12,14-15H2,1-6H3
• InChIKey: NFCOGSGUYBPJIW-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 94.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (CID 16805284) is 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

What is the SMILES notation for 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?

The canonical SMILES for 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is Cc1ccc(C(C)C)c(OCC(O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?

The InChIKey is NFCOGSGUYBPJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-16(2)20-8-7-18(4)13-21(20)35-15-19(32)14-31-22-23(28(5)26(34)29(6)24(22)33)27-25(31)30-11-9-17(3)10-12-30/h7-8,13,16-17,19,32H,9-12,14-15H2,1-6H3.

What are the key properties of 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?

7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 483.61 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 16805284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).