N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C12H14F3N5O2S — CID 167847126

IUPACN-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ncnc2nn(CC(F)(F)F)cc12
InChIInChI=1S/C12H14F3N5O2S/c1-7-3-23(21,22)4-9(7)18-10-8-2-20(5-12(13,14)15)19-11(8)17-6-16-10/h2,6-7,9H,3-5H2,1H3,(H,16,17,18,19)/t7-,9+/m1/s1
InChIKeyGSCBWLSATIZQRO-APPZFPTMSA-N
MW349.34 g/mol
LogP1.23
Rot. Bonds3

About N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167847126) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID167847126
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC NameN-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ncnc2nn(CC(F)(F)F)cc12
InChIInChI=1S/C12H14F3N5O2S/c1-7-3-23(21,22)4-9(7)18-10-8-2-20(5-12(13,14)15)19-11(8)17-6-16-10/h2,6-7,9H,3-5H2,1H3,(H,16,17,18,19)/t7-,9+/m1/s1
InChIKeyGSCBWLSATIZQRO-APPZFPTMSA-N
XLogP1.23
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 167847126) is N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine is C[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ncnc2nn(CC(F)(F)F)cc12.
What is the InChIKey of N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GSCBWLSATIZQRO-APPZFPTMSA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c1-7-3-23(21,22)4-9(7)18-10-8-2-20(5-12(13,14)15)19-11(8)17-6-16-10/h2,6-7,9H,3-5H2,1H3,(H,16,17,18,19)/t7-,9+/m1/s1.
What are the key properties of N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 349.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167847126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).