6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine

C11H8N5O2S- — CID 90421686

IUPAC6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine
SMILESO=S([O-])Nc1ccc(-c2ncc3cn[nH]c3n2)cc1
InChIInChI=1S/C11H9N5O2S/c17-19(18)16-9-3-1-7(2-4-9)10-12-5-8-6-13-15-11(8)14-10/h1-6,16H,(H,17,18)(H,12,13,14,15)/p-1
InChIKeyYSCSWZJUVIIHLZ-UHFFFAOYSA-M
MW274.29 g/mol
LogP1.23
Rot. Bonds3

About 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine

6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 90421686) has the molecular formula C11H8N5O2S- and a molecular weight of 274.29 g/mol. Its IUPAC name is 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID90421686
Molecular FormulaC11H8N5O2S-
Molecular Weight274.29 g/mol
Exact Mass274.04
IUPAC Name6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine
SMILESO=S([O-])Nc1ccc(-c2ncc3cn[nH]c3n2)cc1
InChIInChI=1S/C11H9N5O2S/c17-19(18)16-9-3-1-7(2-4-9)10-12-5-8-6-13-15-11(8)14-10/h1-6,16H,(H,17,18)(H,12,13,14,15)/p-1
InChIKeyYSCSWZJUVIIHLZ-UHFFFAOYSA-M
XLogP1.23
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine (CID 90421686) is 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine is O=S([O-])Nc1ccc(-c2ncc3cn[nH]c3n2)cc1.
What is the InChIKey of 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is YSCSWZJUVIIHLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9N5O2S/c17-19(18)16-9-3-1-7(2-4-9)10-12-5-8-6-13-15-11(8)14-10/h1-6,16H,(H,17,18)(H,12,13,14,15)/p-1.
What are the key properties of 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine?
6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 274.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(sulfinatoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 90421686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).