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

C15H10F6N6O2 — CID 166832812

IUPAC1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1(C(F)(F)F)COC1
InChIInChI=1S/C15H10F6N6O2/c16-14(17,18)7-1-2-23-8(3-7)29-12-9-10(22)24-6-25-11(9)27(26-12)13(4-28-5-13)15(19,20)21/h1-3,6H,4-5H2,(H2,22,24,25)
InChIKeySTSITQHHURUQRZ-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.90
Rot. Bonds3

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

1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 166832812) has the molecular formula C15H10F6N6O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID166832812
Molecular FormulaC15H10F6N6O2
Molecular Weight420.27 g/mol
Exact Mass420.08
IUPAC Name1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1(C(F)(F)F)COC1
InChIInChI=1S/C15H10F6N6O2/c16-14(17,18)7-1-2-23-8(3-7)29-12-9-10(22)24-6-25-11(9)27(26-12)13(4-28-5-13)15(19,20)21/h1-3,6H,4-5H2,(H2,22,24,25)
InChIKeySTSITQHHURUQRZ-UHFFFAOYSA-N
XLogP2.90
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 163414870
[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid
CID 162477352
[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride
CID 163532113
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2,2,2-trifluoroethyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 162477355
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-3,3-difluoropiperidine-1-carboxylate;1-(3,3-difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;methane
CID 163718610
cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 162477376
1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 163732085
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane
CID 163816393
1-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-4-carboxylic acid
CID 139934902
5-bromo-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 66330854
6-[4-(trifluoromethyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
CID 171326415
[4-(trifluoromethyl)-2-pyridinyl] morpholine-4-carboxylate
CID 142667840

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 166832812) is 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1(C(F)(F)F)COC1.
What is the InChIKey of 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is STSITQHHURUQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N6O2/c16-14(17,18)7-1-2-23-8(3-7)29-12-9-10(22)24-6-25-11(9)27(26-12)13(4-28-5-13)15(19,20)21/h1-3,6H,4-5H2,(H2,22,24,25).
What are the key properties of 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 420.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166832812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).