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

C11H9N5O2S — CID 90421687

IUPAC6-[4-(sulfinoamino)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)
InChIKeyYSCSWZJUVIIHLZ-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.57
Rot. Bonds3

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

6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 90421687) has the molecular formula C11H9N5O2S and a molecular weight of 275.29 g/mol. Its IUPAC name is 6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID90421687
Molecular FormulaC11H9N5O2S
Molecular Weight275.29 g/mol
Exact Mass275.05
IUPAC Name6-[4-(sulfinoamino)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)
InChIKeyYSCSWZJUVIIHLZ-UHFFFAOYSA-N
XLogP1.57
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine (CID 90421687) is 6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine is O=S(O)Nc1ccc(-c2ncc3cn[nH]c3n2)cc1.
What is the InChIKey of 6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is YSCSWZJUVIIHLZ-UHFFFAOYSA-N. 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).
What are the key properties of 6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine?
6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 275.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(sulfinoamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 90421687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).