N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H21FN8O2S — CID 25122890

IUPACN-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C21H21FN8O2S/c1-33(31,32)15-3-4-18(17(22)11-15)28-19-16-12-27-30(20(16)26-13-25-19)14-5-9-29(10-6-14)21-23-7-2-8-24-21/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,26,28)
InChIKeyIVXDDALBRBXHRJ-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.74
Rot. Bonds5

About N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25122890) has the molecular formula C21H21FN8O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25122890
Molecular FormulaC21H21FN8O2S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC NameN-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C21H21FN8O2S/c1-33(31,32)15-3-4-18(17(22)11-15)28-19-16-12-27-30(20(16)26-13-25-19)14-5-9-29(10-6-14)21-23-7-2-8-24-21/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,26,28)
InChIKeyIVXDDALBRBXHRJ-UHFFFAOYSA-N
XLogP2.74
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 25122890) is N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(c3ncccn3)CC2)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IVXDDALBRBXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2S/c1-33(31,32)15-3-4-18(17(22)11-15)28-19-16-12-27-30(20(16)26-13-25-19)14-5-9-29(10-6-14)21-23-7-2-8-24-21/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,26,28).
What are the key properties of N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 468.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25122890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).