1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C14H12F3N5S — CID 59633722

IUPAC1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(Sc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C14H12F3N5S/c1-2-22-12-10(11(18)19-7-20-12)13(21-22)23-9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyDMPQFALVXCCRAN-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.60
Rot. Bonds3

About 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633722) has the molecular formula C14H12F3N5S and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633722
Molecular FormulaC14H12F3N5S
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Name1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(Sc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C14H12F3N5S/c1-2-22-12-10(11(18)19-7-20-12)13(21-22)23-9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyDMPQFALVXCCRAN-UHFFFAOYSA-N
XLogP3.60
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-5-amine
CID 117216049
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole
CID 732959
3-benzyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159423289
2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 175947933
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
5-propyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80738120
1-(2-ethyl-5-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 105123659
4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 135928288
6-(3-fluorophenyl)sulfanyl-5-propan-2-ylpyrimidin-4-amine
CID 80894171
2-amino-3-[6-[3-(trifluoromethyl)phenyl]sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]propan-1-ol
CID 170892185
1-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 131107177

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 59633722) is 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CCn1nc(Sc2cccc(C(F)(F)F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DMPQFALVXCCRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5S/c1-2-22-12-10(11(18)19-7-20-12)13(21-22)23-9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 339.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).