1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C15H16FN5O2S — CID 141106668

IUPAC1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Nc1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C15H16FN5O2S/c1-9(2)20-14-11-7-19-21(15(11)18-8-17-14)13-5-4-10(6-12(13)16)24(3,22)23/h4-9H,1-3H3,(H,17,18,20)
InChIKeyDRVMIYNAJYWJPZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.18
Rot. Bonds4

About 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 141106668) has the molecular formula C15H16FN5O2S and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID141106668
Molecular FormulaC15H16FN5O2S
Molecular Weight349.39 g/mol
Exact Mass349.10
IUPAC Name1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Nc1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C15H16FN5O2S/c1-9(2)20-14-11-7-19-21(15(11)18-8-17-14)13-5-4-10(6-12(13)16)24(3,22)23/h4-9H,1-3H3,(H,17,18,20)
InChIKeyDRVMIYNAJYWJPZ-UHFFFAOYSA-N
XLogP2.18
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 141106668) is 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Nc1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DRVMIYNAJYWJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2S/c1-9(2)20-14-11-7-19-21(15(11)18-8-17-14)13-5-4-10(6-12(13)16)24(3,22)23/h4-9H,1-3H3,(H,17,18,20).
What are the key properties of 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 349.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 141106668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).