3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C11H15IN6 — CID 71217432

IUPAC3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2CC1CCNCC1
InChIInChI=1S/C11H15IN6/c12-9-8-10(13)15-6-16-11(8)18(17-9)5-7-1-3-14-4-2-7/h6-7,14H,1-5H2,(H2,13,15,16)
InChIKeyRGABWANAKNSDKQ-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.01
Rot. Bonds2

About 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71217432) has the molecular formula C11H15IN6 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71217432
Molecular FormulaC11H15IN6
Molecular Weight358.19 g/mol
Exact Mass358.04
IUPAC Name3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2CC1CCNCC1
InChIInChI=1S/C11H15IN6/c12-9-8-10(13)15-6-16-11(8)18(17-9)5-7-1-3-14-4-2-7/h6-7,14H,1-5H2,(H2,13,15,16)
InChIKeyRGABWANAKNSDKQ-UHFFFAOYSA-N
XLogP1.01
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
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-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 71217432) is 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2CC1CCNCC1.
What is the InChIKey of 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RGABWANAKNSDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN6/c12-9-8-10(13)15-6-16-11(8)18(17-9)5-7-1-3-14-4-2-7/h6-7,14H,1-5H2,(H2,13,15,16).
What are the key properties of 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 358.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71217432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).