3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C11H15IN6 — CID 22347183

IUPAC3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C11H15IN6/c1-17-4-2-7(3-5-17)18-11-8(9(12)16-18)10(13)14-6-15-11/h6-7H,2-5H2,1H3,(H2,13,14,15)
InChIKeyCOHNYAIFXMTUNC-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.28
Rot. Bonds1

About 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 22347183) has the molecular formula C11H15IN6 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID22347183
Molecular FormulaC11H15IN6
Molecular Weight358.19 g/mol
Exact Mass358.04
IUPAC Name3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C11H15IN6/c1-17-4-2-7(3-5-17)18-11-8(9(12)16-18)10(13)14-6-15-11/h6-7H,2-5H2,1H3,(H2,13,14,15)
InChIKeyCOHNYAIFXMTUNC-UHFFFAOYSA-N
XLogP1.28
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.28
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-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 22347183) is 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(n2nc(I)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is COHNYAIFXMTUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN6/c1-17-4-2-7(3-5-17)18-11-8(9(12)16-18)10(13)14-6-15-11/h6-7H,2-5H2,1H3,(H2,13,14,15).
What are the key properties of 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 358.19 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22347183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).