1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H15F3N6O2 — CID 126745108

IUPAC1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNC1OC1CCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C16H15F3N6O2/c17-16(18,19)27-10-3-1-9(2-4-10)24-14-11-7-23-25(15(11)22-8-21-14)6-5-12-13(20)26-12/h1-4,7-8,12-13H,5-6,20H2,(H,21,22,24)
InChIKeyZFKWPZGYEHWXBD-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 126745108) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID126745108
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNC1OC1CCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C16H15F3N6O2/c17-16(18,19)27-10-3-1-9(2-4-10)24-14-11-7-23-25(15(11)22-8-21-14)6-5-12-13(20)26-12/h1-4,7-8,12-13H,5-6,20H2,(H,21,22,24)
InChIKeyZFKWPZGYEHWXBD-UHFFFAOYSA-N
XLogP2.54
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
CID 42633495
6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol
CID 138567624
1-ethyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1107332
1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 15955022
2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 42633857
3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7659052
7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 142705520
N-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 930210
4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
CID 126745164
1-benzyl-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 711559
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
CID 58560908

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 126745108) is 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is NC1OC1CCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.
What is the InChIKey of 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZFKWPZGYEHWXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c17-16(18,19)27-10-3-1-9(2-4-10)24-14-11-7-23-25(15(11)22-8-21-14)6-5-12-13(20)26-12/h1-4,7-8,12-13H,5-6,20H2,(H,21,22,24).
What are the key properties of 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 380.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 126745108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).