8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C19H22F2N6O2 — CID 22508570

About 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 22508570) has the molecular formula C19H22F2N6O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 22508570
• Molecular Formula: C19H22F2N6O2
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.18
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2cc(F)cc(F)c2)n(C)c1=O
• InChI: InChI=1S/C19H22F2N6O2/c1-24-16-15(17(28)25(2)19(24)29)27(9-11-6-12(20)8-13(21)7-11)18(23-16)26-5-3-4-14(22)10-26/h6-8,14H,3-5,9-10,22H2,1-2H3
• InChIKey: DXWSIVPDNOMYBW-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 22508570) is 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2cc(F)cc(F)c2)n(C)c1=O.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is DXWSIVPDNOMYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O2/c1-24-16-15(17(28)25(2)19(24)29)27(9-11-6-12(20)8-13(21)7-11)18(23-16)26-5-3-4-14(22)10-26/h6-8,14H,3-5,9-10,22H2,1-2H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 404.42 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 22508570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).