6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C20H18F2N6O2S — CID 167956473

IUPAC6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(N)nc(NC(c3cccc(S(C)(=O)=O)c3)c3cc(F)ccc3F)nc21
InChIInChI=1S/C20H18F2N6O2S/c1-28-19-15(10-24-28)18(23)26-20(27-19)25-17(14-9-12(21)6-7-16(14)22)11-4-3-5-13(8-11)31(2,29)30/h3-10,17H,1-2H3,(H3,23,25,26,27)
InChIKeyIEHQBJRLGBFPHL-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.83
Rot. Bonds5

About 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 167956473) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID167956473
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(N)nc(NC(c3cccc(S(C)(=O)=O)c3)c3cc(F)ccc3F)nc21
InChIInChI=1S/C20H18F2N6O2S/c1-28-19-15(10-24-28)18(23)26-20(27-19)25-17(14-9-12(21)6-7-16(14)22)11-4-3-5-13(8-11)31(2,29)30/h3-10,17H,1-2H3,(H3,23,25,26,27)
InChIKeyIEHQBJRLGBFPHL-UHFFFAOYSA-N
XLogP2.83
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 167956473) is 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(N)nc(NC(c3cccc(S(C)(=O)=O)c3)c3cc(F)ccc3F)nc21.
What is the InChIKey of 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is IEHQBJRLGBFPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c1-28-19-15(10-24-28)18(23)26-20(27-19)25-17(14-9-12(21)6-7-16(14)22)11-4-3-5-13(8-11)31(2,29)30/h3-10,17H,1-2H3,(H3,23,25,26,27).
What are the key properties of 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 444.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 167956473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).