[4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite

C10H11F2IN6S — CID 134219380

IUPAC[4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite
SMILESFC1(F)CNCCC1Nc1ncnc2c1cnn2SI
InChIInChI=1S/C10H11F2IN6S/c11-10(12)4-14-2-1-7(10)18-8-6-3-17-19(20-13)9(6)16-5-15-8/h3,5,7,14H,1-2,4H2,(H,15,16,18)
InChIKeyBMYHRVSAWHCGBM-UHFFFAOYSA-N
MW412.21 g/mol
LogP2.08
Rot. Bonds3

About [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite

[4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite (PubChem CID 134219380) has the molecular formula C10H11F2IN6S and a molecular weight of 412.21 g/mol. Its IUPAC name is [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite
PubChem CID134219380
Molecular FormulaC10H11F2IN6S
Molecular Weight412.21 g/mol
Exact Mass411.98
IUPAC Name[4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite
SMILESFC1(F)CNCCC1Nc1ncnc2c1cnn2SI
InChIInChI=1S/C10H11F2IN6S/c11-10(12)4-14-2-1-7(10)18-8-6-3-17-19(20-13)9(6)16-5-15-8/h3,5,7,14H,1-2,4H2,(H,15,16,18)
InChIKeyBMYHRVSAWHCGBM-UHFFFAOYSA-N
XLogP2.08
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite?
The IUPAC name of [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite (CID 134219380) is [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite?
The canonical SMILES for [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite is FC1(F)CNCCC1Nc1ncnc2c1cnn2SI.
What is the InChIKey of [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite?
The InChIKey is BMYHRVSAWHCGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2IN6S/c11-10(12)4-14-2-1-7(10)18-8-6-3-17-19(20-13)9(6)16-5-15-8/h3,5,7,14H,1-2,4H2,(H,15,16,18).
What are the key properties of [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite?
[4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite has a molecular weight of 412.21 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,3-difluoropiperidin-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl] thiohypoiodite is sourced from PubChem (CID 134219380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).