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

C25H30N8O3 — CID 175673492

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

8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione (PubChem CID 175673492) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
• PubChem CID: 175673492
• Molecular Formula: C25H30N8O3
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.24
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
• SMILES: CC(=O)CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C25H30N8O3/c1-15(34)10-12-32-21-22(29-24(32)31-11-6-7-17(26)13-31)30(3)25(36)33(23(21)35)14-20-27-16(2)18-8-4-5-9-19(18)28-20/h4-5,8-9,17H,6-7,10-14,26H2,1-3H3/t17-/m1/s1
• InChIKey: CKNGWQRUCZYQBG-QGZVFWFLSA-N
• XLogP: 1.10
• TPSA: 133.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	1.10
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]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione?

The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione (CID 175673492) is 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione.

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

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

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

The InChIKey is CKNGWQRUCZYQBG-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-15(34)10-12-32-21-22(29-24(32)31-11-6-7-17(26)13-31)30(3)25(36)33(23(21)35)14-20-27-16(2)18-8-4-5-9-19(18)28-20/h4-5,8-9,17H,6-7,10-14,26H2,1-3H3/t17-/m1/s1.

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

8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione has a molecular weight of 490.57 g/mol, XLogP of 1.10, 6 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]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione is sourced from PubChem (CID 175673492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).