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

C11H13ClIN5O — CID 22346728

IUPAC4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride
SMILESCl.Nc1ncnc2c1c(I)nn2C1CCC(=O)CC1
InChIInChI=1S/C11H12IN5O.ClH/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);1H
InChIKeyVNMUUBVAXGBWQP-UHFFFAOYSA-N
MW393.62 g/mol
LogP2.12
Rot. Bonds1

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

4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride (PubChem CID 22346728) has the molecular formula C11H13ClIN5O and a molecular weight of 393.62 g/mol. Its IUPAC name is 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride
PubChem CID22346728
Molecular FormulaC11H13ClIN5O
Molecular Weight393.62 g/mol
Exact Mass392.99
IUPAC Name4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride
SMILESCl.Nc1ncnc2c1c(I)nn2C1CCC(=O)CC1
InChIInChI=1S/C11H12IN5O.ClH/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);1H
InChIKeyVNMUUBVAXGBWQP-UHFFFAOYSA-N
XLogP2.12
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 52.12
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

1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
CID 138753268
4-(4-Amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one
CID 22346729
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
1-cyclopentyl-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346808
3-iodo-1-(1-methyl-4-piperidyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347183
3-(4-Amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-one
CID 58346913
1-(4-(4-Amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethan-1-one
CID 58346928
4-(4-Amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one
CID 58955315

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride?
The IUPAC name of 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride (CID 22346728) is 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride?
The canonical SMILES for 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride is Cl.Nc1ncnc2c1c(I)nn2C1CCC(=O)CC1.
What is the InChIKey of 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride?
The InChIKey is VNMUUBVAXGBWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5O.ClH/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);1H.
What are the key properties of 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride?
4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one;hydrochloride has a molecular weight of 393.62 g/mol, XLogP of 2.12, 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;hydrochloride is sourced from PubChem (CID 22346728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).