3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C7H5BrF3N5 — CID 175764309

IUPAC3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Br)nn2CC(F)(F)F
InChIInChI=1S/C7H5BrF3N5/c8-4-3-5(12)13-2-14-6(3)16(15-4)1-7(9,10)11/h2H,1H2,(H2,12,13,14)
InChIKeyQLTYIUIJDBUIFK-UHFFFAOYSA-N
MW296.05 g/mol
LogP1.73
Rot. Bonds1

About 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 175764309) has the molecular formula C7H5BrF3N5 and a molecular weight of 296.05 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID175764309
Molecular FormulaC7H5BrF3N5
Molecular Weight296.05 g/mol
Exact Mass294.97
IUPAC Name3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Br)nn2CC(F)(F)F
InChIInChI=1S/C7H5BrF3N5/c8-4-3-5(12)13-2-14-6(3)16(15-4)1-7(9,10)11/h2H,1H2,(H2,12,13,14)
InChIKeyQLTYIUIJDBUIFK-UHFFFAOYSA-N
XLogP1.73
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.05
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 175764309) is 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Br)nn2CC(F)(F)F.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QLTYIUIJDBUIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3N5/c8-4-3-5(12)13-2-14-6(3)16(15-4)1-7(9,10)11/h2H,1H2,(H2,12,13,14).
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 296.05 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175764309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).