trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C17H17F3N6O2 — CID 151554958

IUPACtrans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESNc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H17F3N6O2/c18-17(19,20)9-5-6-22-12(7-9)28-16-13-14(21)23-8-24-15(13)26(25-16)10-3-1-2-4-11(10)27/h5-8,10-11,27H,1-4H2,(H2,21,23,24)/t10-,11-/m0/s1
InChIKeyQBGXAQUTKHIMNE-QWRGUYRKSA-N
MW394.36 g/mol
LogP3.09
Rot. Bonds3

About trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 151554958) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID151554958
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Nametrans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESNc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H17F3N6O2/c18-17(19,20)9-5-6-22-12(7-9)28-16-13-14(21)23-8-24-15(13)26(25-16)10-3-1-2-4-11(10)27/h5-8,10-11,27H,1-4H2,(H2,21,23,24)/t10-,11-/m0/s1
InChIKeyQBGXAQUTKHIMNE-QWRGUYRKSA-N
XLogP3.09
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 151554958) is trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is QBGXAQUTKHIMNE-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c18-17(19,20)9-5-6-22-12(7-9)28-16-13-14(21)23-8-24-15(13)26(25-16)10-3-1-2-4-11(10)27/h5-8,10-11,27H,1-4H2,(H2,21,23,24)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 394.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 151554958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).