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

C34H34F6N12O4 — CID 163935330

IUPACtrans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;trans-(1R,2R)-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.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CCCC[C@@H]1O
InChIInChI=1S/2C17H17F3N6O2/c2*18-17(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/h2*5-8,10-11,27H,1-4H2,(H2,21,23,24)/t2*10-,11-/m10/s1
InChIKeyRMGUYFJMNWDKMR-CDDKSXPSSA-N
MW788.71 g/mol
LogP6.18
Rot. Bonds6

About trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;trans-(1R,2R)-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;trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 163935330) has the molecular formula C34H34F6N12O4 and a molecular weight of 788.71 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;trans-(1R,2R)-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;trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID163935330
Molecular FormulaC34H34F6N12O4
Molecular Weight788.71 g/mol
Exact Mass788.27
IUPAC Nametrans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;trans-(1R,2R)-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.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CCCC[C@@H]1O
InChIInChI=1S/2C17H17F3N6O2/c2*18-17(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/h2*5-8,10-11,27H,1-4H2,(H2,21,23,24)/t2*10-,11-/m10/s1
InChIKeyRMGUYFJMNWDKMR-CDDKSXPSSA-N
XLogP6.18
TPSA223.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.71
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Launch Full Analysis

Related Compounds

US11518761, Example 113
CID 137500785
1-(4,4-Difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146448421
trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 151554958
trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol
CID 156011770
1-[4-(Methylamino)cyclohexyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156012832
1-(3,3-Difluoropiperidin-4-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156016934
trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 156019678
1-(5,5-Difluoropiperidin-3-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156010182
1-(4-Methoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156011019
4-[4-Amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 156011121
1-Piperidin-3-yl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156012929
1-(Oxetan-3-yl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156013112

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;trans-(1R,2R)-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;trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 163935330) is trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;trans-(1R,2R)-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;trans-(1R,2R)-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;trans-(1R,2R)-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.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;trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is RMGUYFJMNWDKMR-CDDKSXPSSA-N. The full InChI is InChI=1S/2C17H17F3N6O2/c2*18-17(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/h2*5-8,10-11,27H,1-4H2,(H2,21,23,24)/t2*10-,11-/m10/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-(1R,2R)-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;trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 788.71 g/mol, XLogP of 6.18, 6 rotatable bonds, 4 hydrogen bond donors, and 16 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;trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 163935330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).