3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine

C6H5IN4O — CID 10540384

IUPAC3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc2n[nH]c(I)c12
InChIInChI=1S/C6H5IN4O/c1-12-6-3-4(7)10-11-5(3)8-2-9-6/h2H,1H3,(H,8,9,10,11)
InChIKeyFXSGGLZZFMEYOJ-UHFFFAOYSA-N
MW276.04 g/mol
LogP0.97
Rot. Bonds1

About 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine

3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 10540384) has the molecular formula C6H5IN4O and a molecular weight of 276.04 g/mol. Its IUPAC name is 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID10540384
Molecular FormulaC6H5IN4O
Molecular Weight276.04 g/mol
Exact Mass275.95
IUPAC Name3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc2n[nH]c(I)c12
InChIInChI=1S/C6H5IN4O/c1-12-6-3-4(7)10-11-5(3)8-2-9-6/h2H,1H3,(H,8,9,10,11)
InChIKeyFXSGGLZZFMEYOJ-UHFFFAOYSA-N
XLogP0.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]pyrimidine?
The IUPAC name of 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine (CID 10540384) is 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine is COc1ncnc2n[nH]c(I)c12.
What is the InChIKey of 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is FXSGGLZZFMEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN4O/c1-12-6-3-4(7)10-11-5(3)8-2-9-6/h2H,1H3,(H,8,9,10,11).
What are the key properties of 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine?
3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 276.04 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 10540384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).