3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one

C9H8IN5O — CID 58346913

IUPAC3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one
SMILESNc1ncnc2c1c(I)nn2C1CC(=O)C1
InChIInChI=1S/C9H8IN5O/c10-7-6-8(11)12-3-13-9(6)15(14-7)4-1-5(16)2-4/h3-4H,1-2H2,(H2,11,12,13)
InChIKeyFIQSZZUXYIFEIS-UHFFFAOYSA-N
MW329.10 g/mol
LogP0.92
Rot. Bonds1

About 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one

3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one (PubChem CID 58346913) has the molecular formula C9H8IN5O and a molecular weight of 329.10 g/mol. Its IUPAC name is 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one
PubChem CID58346913
Molecular FormulaC9H8IN5O
Molecular Weight329.10 g/mol
Exact Mass328.98
IUPAC Name3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one
SMILESNc1ncnc2c1c(I)nn2C1CC(=O)C1
InChIInChI=1S/C9H8IN5O/c10-7-6-8(11)12-3-13-9(6)15(14-7)4-1-5(16)2-4/h3-4H,1-2H2,(H2,11,12,13)
InChIKeyFIQSZZUXYIFEIS-UHFFFAOYSA-N
XLogP0.92
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one?
The IUPAC name of 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one (CID 58346913) is 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one.
What is the SMILES notation for 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one?
The canonical SMILES for 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one is Nc1ncnc2c1c(I)nn2C1CC(=O)C1.
What is the InChIKey of 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one?
The InChIKey is FIQSZZUXYIFEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN5O/c10-7-6-8(11)12-3-13-9(6)15(14-7)4-1-5(16)2-4/h3-4H,1-2H2,(H2,11,12,13).
What are the key properties of 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one?
3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one has a molecular weight of 329.10 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one is sourced from PubChem (CID 58346913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).