1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one

C14H15IN6O — CID 175016703

About 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one

1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one (PubChem CID 175016703) has the molecular formula C14H15IN6O and a molecular weight of 410.22 g/mol. Its IUPAC name is 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 175016703
• Molecular Formula: C14H15IN6O
• Molecular Weight: 410.22 g/mol
• Exact Mass: 410.04
• IUPAC Name: 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC(n2nc(I)c3c(N)ncnc32)C1
• InChI: InChI=1S/C14H15IN6O/c1-2-4-10(22)20-6-3-5-9(7-20)21-14-11(12(15)19-21)13(16)17-8-18-14/h8-9H,3,5-7H2,1H3,(H2,16,17,18)
• InChIKey: QKCGFGKMGVNXPY-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.22
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one (CID 175016703) is 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC(n2nc(I)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one?

The InChIKey is QKCGFGKMGVNXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN6O/c1-2-4-10(22)20-6-3-5-9(7-20)21-14-11(12(15)19-21)13(16)17-8-18-14/h8-9H,3,5-7H2,1H3,(H2,16,17,18).

What are the key properties of 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one?

1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one has a molecular weight of 410.22 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 175016703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).