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

C12H17IN6 — CID 97035701

IUPAC3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C12H17IN6/c1-18-4-2-8(3-5-18)6-19-12-9(10(13)17-19)11(14)15-7-16-12/h7-8H,2-6H2,1H3,(H2,14,15,16)
InChIKeyJNQMKLDOOMLCNE-UHFFFAOYSA-N
MW372.21 g/mol
LogP1.35
Rot. Bonds2

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

3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 97035701) has the molecular formula C12H17IN6 and a molecular weight of 372.21 g/mol. Its IUPAC name is 3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID97035701
Molecular FormulaC12H17IN6
Molecular Weight372.21 g/mol
Exact Mass372.06
IUPAC Name3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C12H17IN6/c1-18-4-2-8(3-5-18)6-19-12-9(10(13)17-19)11(14)15-7-16-12/h7-8H,2-6H2,1H3,(H2,14,15,16)
InChIKeyJNQMKLDOOMLCNE-UHFFFAOYSA-N
XLogP1.35
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 51.35
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)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 97035701) is 3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JNQMKLDOOMLCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN6/c1-18-4-2-8(3-5-18)6-19-12-9(10(13)17-19)11(14)15-7-16-12/h7-8H,2-6H2,1H3,(H2,14,15,16).
What are the key properties of 3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 372.21 g/mol, XLogP of 1.35, 2 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)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 97035701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).