8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid

C32H36N8O5S — CID 46829550

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid (PubChem CID 46829550) has the molecular formula C32H36N8O5S and a molecular weight of 644.76 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid
• PubChem CID: 46829550
• Molecular Formula: C32H36N8O5S
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.25
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C25H28N8O2.C7H8O3S/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;2-5H,1H3,(H,8,9,10)/t17-;/m1./s1
• InChIKey: HMKYZVVQUPZSJU-UNTBIKODSA-N
• XLogP: 2.39
• TPSA: 171.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid?

The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid (CID 46829550) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid.

What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid?

The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid?

The InChIKey is HMKYZVVQUPZSJU-UNTBIKODSA-N. The full InChI is InChI=1S/C25H28N8O2.C7H8O3S/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;2-5H,1H3,(H,8,9,10)/t17-;/m1./s1.

What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid?

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid has a molecular weight of 644.76 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid is sourced from PubChem (CID 46829550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).