3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine

C13H11F2N5OS — CID 59633610

IUPAC3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(S(=O)c2ccc(F)cc2F)c2c(N)ncnc21
InChIInChI=1S/C13H11F2N5OS/c1-2-20-12-10(11(16)17-6-18-12)13(19-20)22(21)9-4-3-7(14)5-8(9)15/h3-6H,2H2,1H3,(H2,16,17,18)
InChIKeyXXFKQCROEHGMGI-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.87
Rot. Bonds3

About 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine

3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633610) has the molecular formula C13H11F2N5OS and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633610
Molecular FormulaC13H11F2N5OS
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC Name3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(S(=O)c2ccc(F)cc2F)c2c(N)ncnc21
InChIInChI=1S/C13H11F2N5OS/c1-2-20-12-10(11(16)17-6-18-12)13(19-20)22(21)9-4-3-7(14)5-8(9)15/h3-6H,2H2,1H3,(H2,16,17,18)
InChIKeyXXFKQCROEHGMGI-UHFFFAOYSA-N
XLogP1.87
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine (CID 59633610) is 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine is CCn1nc(S(=O)c2ccc(F)cc2F)c2c(N)ncnc21.
What is the InChIKey of 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XXFKQCROEHGMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5OS/c1-2-20-12-10(11(16)17-6-18-12)13(19-20)22(21)9-4-3-7(14)5-8(9)15/h3-6H,2H2,1H3,(H2,16,17,18).
What are the key properties of 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 323.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).