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

C6H4ClIN4O — CID 90421208

IUPAC6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOc1nc(Cl)nc2n[nH]c(I)c12
InChIInChI=1S/C6H4ClIN4O/c1-13-5-2-3(8)11-12-4(2)9-6(7)10-5/h1H3,(H,9,10,11,12)
InChIKeyCDSLVFPJWMNNJP-UHFFFAOYSA-N
MW310.48 g/mol
LogP1.62
Rot. Bonds1

About 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine

6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 90421208) has the molecular formula C6H4ClIN4O and a molecular weight of 310.48 g/mol. Its IUPAC name is 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID90421208
Molecular FormulaC6H4ClIN4O
Molecular Weight310.48 g/mol
Exact Mass309.91
IUPAC Name6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOc1nc(Cl)nc2n[nH]c(I)c12
InChIInChI=1S/C6H4ClIN4O/c1-13-5-2-3(8)11-12-4(2)9-6(7)10-5/h1H3,(H,9,10,11,12)
InChIKeyCDSLVFPJWMNNJP-UHFFFAOYSA-N
XLogP1.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 51.62
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 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine (CID 90421208) is 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine is COc1nc(Cl)nc2n[nH]c(I)c12.
What is the InChIKey of 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is CDSLVFPJWMNNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClIN4O/c1-13-5-2-3(8)11-12-4(2)9-6(7)10-5/h1H3,(H,9,10,11,12).
What are the key properties of 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine?
6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 310.48 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 90421208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).