2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

C29H30FN9O — CID 57406806

About 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 57406806) has the molecular formula C29H30FN9O and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
• PubChem CID: 57406806
• Molecular Formula: C29H30FN9O
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.26
• IUPAC Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
• SMILES: Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cccc(F)c3)N3CCN=C23)nc2ccccc12
• InChI: InChI=1S/C29H30FN9O/c1-18-22-9-2-3-10-23(22)34-24(33-18)17-39-27(40)25-26(37-13-11-32-28(37)39)35-29(36-12-5-8-21(31)16-36)38(25)15-19-6-4-7-20(30)14-19/h2-4,6-7,9-10,14,21H,5,8,11-13,15-17,31H2,1H3/t21-/m1/s1
• InChIKey: PUUKUAAIHRSDSZ-OAQYLSRUSA-N
• XLogP: 3.08
• TPSA: 108.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?

The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 57406806) is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.

What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?

The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cccc(F)c3)N3CCN=C23)nc2ccccc12.

What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?

The InChIKey is PUUKUAAIHRSDSZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30FN9O/c1-18-22-9-2-3-10-23(22)34-24(33-18)17-39-27(40)25-26(37-13-11-32-28(37)39)35-29(36-12-5-8-21(31)16-36)38(25)15-19-6-4-7-20(30)14-19/h2-4,6-7,9-10,14,21H,5,8,11-13,15-17,31H2,1H3/t21-/m1/s1.

What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?

2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 539.62 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57406806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).