3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione

C26H36N10O4 — CID 44967650

About 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione

3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 44967650) has the molecular formula C26H36N10O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
• PubChem CID: 44967650
• Molecular Formula: C26H36N10O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.29
• IUPAC Name: 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
• SMILES: CC(Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C26H36N10O4/c1-16(14-35-17-19(31(2)25(39)29-21(17)37)27-23(35)33-10-6-4-7-11-33)15-36-18-20(32(3)26(40)30-22(18)38)28-24(36)34-12-8-5-9-13-34/h16H,4-15H2,1-3H3,(H,29,37,39)(H,30,38,40)
• InChIKey: GEZQPIFPIUDXRQ-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 151.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione?

The IUPAC name of 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione (CID 44967650) is 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione.

What is the SMILES notation for 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione?

The canonical SMILES for 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione is CC(Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione?

The InChIKey is GEZQPIFPIUDXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10O4/c1-16(14-35-17-19(31(2)25(39)29-21(17)37)27-23(35)33-10-6-4-7-11-33)15-36-18-20(32(3)26(40)30-22(18)38)28-24(36)34-12-8-5-9-13-34/h16H,4-15H2,1-3H3,(H,29,37,39)(H,30,38,40).

What are the key properties of 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione?

3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 552.64 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 44967650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).