1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone

C17H24IN7O — CID 78243766

About 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone

1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone (PubChem CID 78243766) has the molecular formula C17H24IN7O and a molecular weight of 469.33 g/mol. Its IUPAC name is 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone
• PubChem CID: 78243766
• Molecular Formula: C17H24IN7O
• Molecular Weight: 469.33 g/mol
• Exact Mass: 469.11
• IUPAC Name: 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C2CCC(n3nc(I)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C17H24IN7O/c1-11(26)23-6-8-24(9-7-23)12-2-4-13(5-3-12)25-17-14(15(18)22-25)16(19)20-10-21-17/h10,12-13H,2-9H2,1H3,(H2,19,20,21)
• InChIKey: JDTUXUGBUXLXMD-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone (CID 78243766) is 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CCC(n3nc(I)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone?

The InChIKey is JDTUXUGBUXLXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IN7O/c1-11(26)23-6-8-24(9-7-23)12-2-4-13(5-3-12)25-17-14(15(18)22-25)16(19)20-10-21-17/h10,12-13H,2-9H2,1H3,(H2,19,20,21).

What are the key properties of 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone?

1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone has a molecular weight of 469.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78243766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).