1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine

C6H6IN5O — CID 139493592

IUPAC1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1nn(I)c2ncnc(N)c12
InChIInChI=1S/C6H6IN5O/c1-13-6-3-4(8)9-2-10-5(3)12(7)11-6/h2H,1H3,(H2,8,9,10)
InChIKeyFTGPSEXBTWRORT-UHFFFAOYSA-N
MW291.05 g/mol
LogP0.62
Rot. Bonds1

About 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine

1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 139493592) has the molecular formula C6H6IN5O and a molecular weight of 291.05 g/mol. Its IUPAC name is 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID139493592
Molecular FormulaC6H6IN5O
Molecular Weight291.05 g/mol
Exact Mass290.96
IUPAC Name1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1nn(I)c2ncnc(N)c12
InChIInChI=1S/C6H6IN5O/c1-13-6-3-4(8)9-2-10-5(3)12(7)11-6/h2H,1H3,(H2,8,9,10)
InChIKeyFTGPSEXBTWRORT-UHFFFAOYSA-N
XLogP0.62
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.05
LogP ≤ 50.62
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 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine (CID 139493592) is 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine is COc1nn(I)c2ncnc(N)c12.
What is the InChIKey of 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FTGPSEXBTWRORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN5O/c1-13-6-3-4(8)9-2-10-5(3)12(7)11-6/h2H,1H3,(H2,8,9,10).
What are the key properties of 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine?
1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 291.05 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 139493592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).