2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline

C13H12FN5O2S — CID 21098033

IUPAC2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline
SMILESCn1nc(-c2ccc(N)c(F)c2)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C13H12FN5O2S/c1-19-12-8(6-16-13(17-12)22(2,20)21)11(18-19)7-3-4-10(15)9(14)5-7/h3-6H,15H2,1-2H3
InChIKeyDYBAFXQOPVKXBY-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.16
Rot. Bonds2

About 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline

2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline (PubChem CID 21098033) has the molecular formula C13H12FN5O2S and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline
PubChem CID21098033
Molecular FormulaC13H12FN5O2S
Molecular Weight321.34 g/mol
Exact Mass321.07
IUPAC Name2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline
SMILESCn1nc(-c2ccc(N)c(F)c2)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C13H12FN5O2S/c1-19-12-8(6-16-13(17-12)22(2,20)21)11(18-19)7-3-4-10(15)9(14)5-7/h3-6H,15H2,1-2H3
InChIKeyDYBAFXQOPVKXBY-UHFFFAOYSA-N
XLogP1.16
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline?
The IUPAC name of 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline (CID 21098033) is 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline.
What is the SMILES notation for 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline?
The canonical SMILES for 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline is Cn1nc(-c2ccc(N)c(F)c2)c2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline?
The InChIKey is DYBAFXQOPVKXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O2S/c1-19-12-8(6-16-13(17-12)22(2,20)21)11(18-19)7-3-4-10(15)9(14)5-7/h3-6H,15H2,1-2H3.
What are the key properties of 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline?
2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline has a molecular weight of 321.34 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline is sourced from PubChem (CID 21098033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).