8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

C28H30N8O2 — CID 67155598

About 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (PubChem CID 67155598) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• PubChem CID: 67155598
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• SMILES: Cc1nc(Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3Cc3ccccc3)n(C)c2=O)nc2ccccc12
• InChI: InChI=1S/C28H30N8O2/c1-18-21-12-6-7-13-22(21)31-23(30-18)17-36-26(37)24-25(33(2)28(36)38)32-27(34-14-8-11-20(29)16-34)35(24)15-19-9-4-3-5-10-19/h3-7,9-10,12-13,20H,8,11,14-17,29H2,1-2H3
• InChIKey: QNATXSQPZPCTDU-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 116.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (CID 67155598) is 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is Cc1nc(Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3Cc3ccccc3)n(C)c2=O)nc2ccccc12.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The InChIKey is QNATXSQPZPCTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-18-21-12-6-7-13-22(21)31-23(30-18)17-36-26(37)24-25(33(2)28(36)38)32-27(34-14-8-11-20(29)16-34)35(24)15-19-9-4-3-5-10-19/h3-7,9-10,12-13,20H,8,11,14-17,29H2,1-2H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione has a molecular weight of 510.60 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 67155598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).