3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C6H6IN5O — CID 11150467

IUPAC3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1nc(N)nc2n[nH]c(I)c12
InChIInChI=1S/C6H6IN5O/c1-13-5-2-3(7)11-12-4(2)9-6(8)10-5/h1H3,(H3,8,9,10,11,12)
InChIKeyQKTOJCLKVFGMDI-UHFFFAOYSA-N
MW291.05 g/mol
LogP0.55
Rot. Bonds1

About 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine

3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 11150467) has the molecular formula C6H6IN5O and a molecular weight of 291.05 g/mol. Its IUPAC name is 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID11150467
Molecular FormulaC6H6IN5O
Molecular Weight291.05 g/mol
Exact Mass290.96
IUPAC Name3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1nc(N)nc2n[nH]c(I)c12
InChIInChI=1S/C6H6IN5O/c1-13-5-2-3(7)11-12-4(2)9-6(8)10-5/h1H3,(H3,8,9,10,11,12)
InChIKeyQKTOJCLKVFGMDI-UHFFFAOYSA-N
XLogP0.55
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.05
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 11150467) is 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine is COc1nc(N)nc2n[nH]c(I)c12.
What is the InChIKey of 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is QKTOJCLKVFGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN5O/c1-13-5-2-3(7)11-12-4(2)9-6(8)10-5/h1H3,(H3,8,9,10,11,12).
What are the key properties of 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 291.05 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 11150467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).