8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

C26H28N8O2S — CID 71553542

About 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione (PubChem CID 71553542) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 71553542
• Molecular Formula: C26H28N8O2S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.21
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc3nsnc3c1)c(=O)n2C
• InChI: InChI=1S/C26H28N8O2S/c1-16-6-3-4-7-18(16)14-33-22-23(28-25(33)32-11-5-8-19(27)15-32)31(2)26(36)34(24(22)35)13-17-9-10-20-21(12-17)30-37-29-20/h3-4,6-7,9-10,12,19H,5,8,11,13-15,27H2,1-2H3/t19-/m1/s1
• InChIKey: VUXGEAUSMONADG-LJQANCHMSA-N
• XLogP: 2.23
• TPSA: 116.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?

The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione (CID 71553542) is 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?

The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione is Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc3nsnc3c1)c(=O)n2C.

What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?

The InChIKey is VUXGEAUSMONADG-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-16-6-3-4-7-18(16)14-33-22-23(28-25(33)32-11-5-8-19(27)15-32)31(2)26(36)34(24(22)35)13-17-9-10-20-21(12-17)30-37-29-20/h3-4,6-7,9-10,12,19H,5,8,11,13-15,27H2,1-2H3/t19-/m1/s1.

What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?

8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 516.63 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-aminopiperidin-1-yl]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 71553542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).