3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide

C13H20F2N6O2S — CID 167985040

IUPAC3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide
SMILESCC(F)(F)Cn1cc2c(NCC(C)(C)CS(N)(=O)=O)ncnc2n1
InChIInChI=1S/C13H20F2N6O2S/c1-12(2,7-24(16,22)23)5-17-10-9-4-21(6-13(3,14)15)20-11(9)19-8-18-10/h4,8H,5-7H2,1-3H3,(H2,16,22,23)(H,17,18,19,20)
InChIKeyGPEVBDSSMLLESO-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.21
Rot. Bonds7

About 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide

3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide (PubChem CID 167985040) has the molecular formula C13H20F2N6O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide
PubChem CID167985040
Molecular FormulaC13H20F2N6O2S
Molecular Weight362.41 g/mol
Exact Mass362.13
IUPAC Name3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide
SMILESCC(F)(F)Cn1cc2c(NCC(C)(C)CS(N)(=O)=O)ncnc2n1
InChIInChI=1S/C13H20F2N6O2S/c1-12(2,7-24(16,22)23)5-17-10-9-4-21(6-13(3,14)15)20-11(9)19-8-18-10/h4,8H,5-7H2,1-3H3,(H2,16,22,23)(H,17,18,19,20)
InChIKeyGPEVBDSSMLLESO-UHFFFAOYSA-N
XLogP1.21
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide (CID 167985040) is 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide is CC(F)(F)Cn1cc2c(NCC(C)(C)CS(N)(=O)=O)ncnc2n1.
What is the InChIKey of 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide?
The InChIKey is GPEVBDSSMLLESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N6O2S/c1-12(2,7-24(16,22)23)5-17-10-9-4-21(6-13(3,14)15)20-11(9)19-8-18-10/h4,8H,5-7H2,1-3H3,(H2,16,22,23)(H,17,18,19,20).
What are the key properties of 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide?
3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide has a molecular weight of 362.41 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 167985040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).