1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C7H6F3N5O2 — CID 86762301

IUPAC1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2[nH]ncc12.O=C(O)C(F)(F)F
InChIInChI=1S/C5H5N5.C2HF3O2/c6-4-3-1-9-10-5(3)8-2-7-4;3-2(4,5)1(6)7/h1-2H,(H3,6,7,8,9,10);(H,6,7)
InChIKeyYRGNUHMLEXNXLT-UHFFFAOYSA-N
MW249.15 g/mol
LogP0.57
Rot. Bonds

About 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 86762301) has the molecular formula C7H6F3N5O2 and a molecular weight of 249.15 g/mol. Its IUPAC name is 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID86762301
Molecular FormulaC7H6F3N5O2
Molecular Weight249.15 g/mol
Exact Mass249.05
IUPAC Name1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2[nH]ncc12.O=C(O)C(F)(F)F
InChIInChI=1S/C5H5N5.C2HF3O2/c6-4-3-1-9-10-5(3)8-2-7-4;3-2(4,5)1(6)7/h1-2H,(H3,6,7,8,9,10);(H,6,7)
InChIKeyYRGNUHMLEXNXLT-UHFFFAOYSA-N
XLogP0.57
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid 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 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 86762301) is 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Nc1ncnc2[nH]ncc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YRGNUHMLEXNXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5.C2HF3O2/c6-4-3-1-9-10-5(3)8-2-7-4;3-2(4,5)1(6)7/h1-2H,(H3,6,7,8,9,10);(H,6,7).
What are the key properties of 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 249.15 g/mol, XLogP of 0.57, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86762301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).