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

C27H33N9O — CID 57406805

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

2-[(3R)-3-aminopiperidin-1-yl]-3-(3-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 57406805) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-(3-methylbut-2-enyl)-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-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
• PubChem CID: 57406805
• Molecular Formula: C27H33N9O
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.28
• IUPAC Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-(3-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
• SMILES: CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=NCCN12
• InChI: InChI=1S/C27H33N9O/c1-17(2)10-13-34-23-24(32-27(34)33-12-6-7-19(28)15-33)35-14-11-29-26(35)36(25(23)37)16-22-30-18(3)20-8-4-5-9-21(20)31-22/h4-5,8-10,19H,6-7,11-16,28H2,1-3H3/t19-/m1/s1
• InChIKey: ZWKWPVARAOYCNW-LJQANCHMSA-N
• XLogP: 2.86
• TPSA: 108.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-(3-methylbut-2-enyl)-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-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 57406805) is 2-[(3R)-3-aminopiperidin-1-yl]-3-(3-methylbut-2-enyl)-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-methylbut-2-enyl)-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-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=NCCN12.

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

The InChIKey is ZWKWPVARAOYCNW-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N9O/c1-17(2)10-13-34-23-24(32-27(34)33-12-6-7-19(28)15-33)35-14-11-29-26(35)36(25(23)37)16-22-30-18(3)20-8-4-5-9-21(20)31-22/h4-5,8-10,19H,6-7,11-16,28H2,1-3H3/t19-/m1/s1.

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

2-[(3R)-3-aminopiperidin-1-yl]-3-(3-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 499.62 g/mol, XLogP of 2.86, 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-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57406805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).