8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione

C22H26N8O3 — CID 68568915

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione (PubChem CID 68568915) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione
• PubChem CID: 68568915
• Molecular Formula: C22H26N8O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.21
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC1=CC3=CNON3C=C1)c(=O)n2C
• InChI: InChI=1S/C22H26N8O3/c1-3-4-9-28-18-19(25-21(28)27-8-5-6-16(23)14-27)26(2)22(32)29(20(18)31)13-15-7-10-30-17(11-15)12-24-33-30/h7,10-12,16,24H,5-6,8-9,13-14,23H2,1-2H3
• InChIKey: UGNDQPPHQDJDEC-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione (CID 68568915) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC1=CC3=CNON3C=C1)c(=O)n2C.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione?

The InChIKey is UGNDQPPHQDJDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-3-4-9-28-18-19(25-21(28)27-8-5-6-16(23)14-27)26(2)22(32)29(20(18)31)13-15-7-10-30-17(11-15)12-24-33-30/h7,10-12,16,24H,5-6,8-9,13-14,23H2,1-2H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione?

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione has a molecular weight of 450.50 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 68568915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).