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

C16H16F3N5S — CID 59633486

IUPAC1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Sc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C16H16F3N5S/c1-15(2,3)24-13-11(12(20)21-8-22-13)14(23-24)25-10-6-4-5-9(7-10)16(17,18)19/h4-8H,1-3H3,(H2,20,21,22)
InChIKeyOIQHGPCFKDUZRG-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.33
Rot. Bonds2

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

1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633486) has the molecular formula C16H16F3N5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633486
Molecular FormulaC16H16F3N5S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC Name1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Sc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C16H16F3N5S/c1-15(2,3)24-13-11(12(20)21-8-22-13)14(23-24)25-10-6-4-5-9(7-10)16(17,18)19/h4-8H,1-3H3,(H2,20,21,22)
InChIKeyOIQHGPCFKDUZRG-UHFFFAOYSA-N
XLogP4.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Tert-Butyl-3-[(3-Chlorophenyl)sulfanyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129316172
1-isopropyl-3-(3-(methylthio)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 54585415
3-(3-Methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130434411
US10647727, Example 23
CID 134587663
US10647727, Example 27
CID 134587701
US11208411, Cmpd FUR7-68
CID 130434554
1-Allyl-4-benzylsulfanyl-pyrazolo[3,4-d]pyrimidine
CID 16729529
4-Benzylsulfanyl-1-propyl-pyrazolo[3,4-d]pyrimidine
CID 16729531
4-Benzylsulfanyl-1-cyclopropyl-pyrazolo[3,4-d]pyrimidine
CID 16729534
4-Benzylsulfanyl-1-but-3-enyl-pyrazolo[3,4-d]pyrimidine
CID 16729535
1-Benzyl-4-propylsulfanyl-pyrazolo[3,4-d]pyrimidine
CID 16729542
1-Benzyl-4-but-3-enylsulfanyl-pyrazolo[3,4-d]pyrimidine
CID 16729553

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 59633486) is 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Sc2cccc(C(F)(F)F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OIQHGPCFKDUZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5S/c1-15(2,3)24-13-11(12(20)21-8-22-13)14(23-24)25-10-6-4-5-9(7-10)16(17,18)19/h4-8H,1-3H3,(H2,20,21,22).
What are the key properties of 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 367.40 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).