N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C15H14FN5O2S — CID 43948706

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2ncnc3c2cnn3-c2ccc(F)cc2)C1
InChIInChI=1S/C15H14FN5O2S/c16-10-1-3-12(4-2-10)21-15-13(7-19-21)14(17-9-18-15)20-11-5-6-24(22,23)8-11/h1-4,7,9,11H,5-6,8H2,(H,17,18,20)
InChIKeyHPHUJGPKMUXDAV-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.55
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 43948706) has the molecular formula C15H14FN5O2S and a molecular weight of 347.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID43948706
Molecular FormulaC15H14FN5O2S
Molecular Weight347.38 g/mol
Exact Mass347.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2ncnc3c2cnn3-c2ccc(F)cc2)C1
InChIInChI=1S/C15H14FN5O2S/c16-10-1-3-12(4-2-10)21-15-13(7-19-21)14(17-9-18-15)20-11-5-6-24(22,23)8-11/h1-4,7,9,11H,5-6,8H2,(H,17,18,20)
InChIKeyHPHUJGPKMUXDAV-UHFFFAOYSA-N
XLogP1.55
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 43948706) is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is O=S1(=O)CCC(Nc2ncnc3c2cnn3-c2ccc(F)cc2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HPHUJGPKMUXDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2S/c16-10-1-3-12(4-2-10)21-15-13(7-19-21)14(17-9-18-15)20-11-5-6-24(22,23)8-11/h1-4,7,9,11H,5-6,8H2,(H,17,18,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 347.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 43948706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).