3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C15H13F3N6O2 — CID 163414870

IUPAC3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccnc(Oc2nn(C3(C(F)(F)F)COC3)c3ncnc(N)c23)c1
InChIInChI=1S/C15H13F3N6O2/c1-8-2-3-20-9(4-8)26-13-10-11(19)21-7-22-12(10)24(23-13)14(5-25-6-14)15(16,17)18/h2-4,7H,5-6H2,1H3,(H2,19,21,22)
InChIKeyQOIOIEZVCYWURK-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.19
Rot. Bonds3

About 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 163414870) has the molecular formula C15H13F3N6O2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID163414870
Molecular FormulaC15H13F3N6O2
Molecular Weight366.30 g/mol
Exact Mass366.11
IUPAC Name3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccnc(Oc2nn(C3(C(F)(F)F)COC3)c3ncnc(N)c23)c1
InChIInChI=1S/C15H13F3N6O2/c1-8-2-3-20-9(4-8)26-13-10-11(19)21-7-22-12(10)24(23-13)14(5-25-6-14)15(16,17)18/h2-4,7H,5-6H2,1H3,(H2,19,21,22)
InChIKeyQOIOIEZVCYWURK-UHFFFAOYSA-N
XLogP2.19
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 163414870) is 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccnc(Oc2nn(C3(C(F)(F)F)COC3)c3ncnc(N)c23)c1.
What is the InChIKey of 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QOIOIEZVCYWURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O2/c1-8-2-3-20-9(4-8)26-13-10-11(19)21-7-22-12(10)24(23-13)14(5-25-6-14)15(16,17)18/h2-4,7H,5-6H2,1H3,(H2,19,21,22).
What are the key properties of 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 366.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 163414870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).