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

C11H12IN5O — CID 22346729

IUPAC4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one
SMILESNc1ncnc2c1c(I)nn2C1CCC(=O)CC1
InChIInChI=1S/C11H12IN5O/c12-9-8-10(13)14-5-15-11(8)17(16-9)6-1-3-7(18)4-2-6/h5-6H,1-4H2,(H2,13,14,15)
InChIKeyLFTXIWVMFHWGNH-UHFFFAOYSA-N
MW357.16 g/mol
LogP1.70
Rot. Bonds1

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

4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one (PubChem CID 22346729) has the molecular formula C11H12IN5O and a molecular weight of 357.16 g/mol. Its IUPAC name is 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one
PubChem CID22346729
Molecular FormulaC11H12IN5O
Molecular Weight357.16 g/mol
Exact Mass357.01
IUPAC Name4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one
SMILESNc1ncnc2c1c(I)nn2C1CCC(=O)CC1
InChIInChI=1S/C11H12IN5O/c12-9-8-10(13)14-5-15-11(8)17(16-9)6-1-3-7(18)4-2-6/h5-6H,1-4H2,(H2,13,14,15)
InChIKeyLFTXIWVMFHWGNH-UHFFFAOYSA-N
XLogP1.70
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-4-(4-Amino-3-iodo-pyrazolo[3,4-d]pyrimidin-1-yl)-cyclohexanol
CID 49830624
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
CID 138753268
3-Iodo-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346693
3-iodo-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
1-(4-(4-(4-Amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl)piperazin-1-yl)ethan-1-one
CID 78243766
1-(4,4-Difluorocyclohexyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 132247276
1-(4,4-Difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine
CID 172706902
3-Iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817289
1-(4-Aminocyclohexyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 22346700
1-[4-(Dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 22346714
4-(4-Amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride
CID 22346728
1-cyclopentyl-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346808

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one?
The IUPAC name of 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one (CID 22346729) is 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one?
The canonical SMILES for 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one is Nc1ncnc2c1c(I)nn2C1CCC(=O)CC1.
What is the InChIKey of 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one?
The InChIKey is LFTXIWVMFHWGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5O/c12-9-8-10(13)14-5-15-11(8)17(16-9)6-1-3-7(18)4-2-6/h5-6H,1-4H2,(H2,13,14,15).
What are the key properties of 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one?
4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one has a molecular weight of 357.16 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one is sourced from PubChem (CID 22346729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).