N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C17H22F2N8O2S — CID 54577341

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
InChIInChI=1S/C17H22F2N8O2S/c1-30(28,29)26-4-2-3-12(8-26)9-27-16-13(6-22-27)5-20-17(24-16)23-14-7-21-25(10-14)11-15(18)19/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,20,23,24)
InChIKeyQWDKIXNUWPJYCZ-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.70
Rot. Bonds7

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 54577341) has the molecular formula C17H22F2N8O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID54577341
Molecular FormulaC17H22F2N8O2S
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
InChIInChI=1S/C17H22F2N8O2S/c1-30(28,29)26-4-2-3-12(8-26)9-27-16-13(6-22-27)5-20-17(24-16)23-14-7-21-25(10-14)11-15(18)19/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,20,23,24)
InChIKeyQWDKIXNUWPJYCZ-UHFFFAOYSA-N
XLogP1.70
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 54577341) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is CS(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is QWDKIXNUWPJYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N8O2S/c1-30(28,29)26-4-2-3-12(8-26)9-27-16-13(6-22-27)5-20-17(24-16)23-14-7-21-25(10-14)11-15(18)19/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,20,23,24).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 440.48 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 54577341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).