3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C21H20F5N5O2 — CID 163235097

IUPAC3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC3C3CCC3)nc21
InChIInChI=1S/C21H20F5N5O2/c1-30-19-12(8-27-20(28-19)31-5-6-33-9-14(31)10-3-2-4-10)17(29-30)11-7-13(21(24,25)26)16(23)18(32)15(11)22/h7-8,10,14,32H,2-6,9H2,1H3
InChIKeyUPFLDXRAEYTZNI-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.04
Rot. Bonds3

About 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 163235097) has the molecular formula C21H20F5N5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID163235097
Molecular FormulaC21H20F5N5O2
Molecular Weight469.41 g/mol
Exact Mass469.15
IUPAC Name3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC3C3CCC3)nc21
InChIInChI=1S/C21H20F5N5O2/c1-30-19-12(8-27-20(28-19)31-5-6-33-9-14(31)10-3-2-4-10)17(29-30)11-7-13(21(24,25)26)16(23)18(32)15(11)22/h7-8,10,14,32H,2-6,9H2,1H3
InChIKeyUPFLDXRAEYTZNI-UHFFFAOYSA-N
XLogP4.04
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-(3-cyclohexylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235089
2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 163235046
3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 167518615
2,6-difluoro-3-[1-methyl-6-(5-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 163234907
3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 167518613
2,6-difluoro-3-[1-methyl-6-[3-(oxolan-3-ylmethyl)morpholin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol
CID 167518988
2,6-difluoro-3-[1-methyl-6-[3-(oxan-4-ylmethyl)morpholin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol
CID 167518850
1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 163234770
N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide
CID 163234994
2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 169211651
2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 167518556
3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235095

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 163235097) is 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC3C3CCC3)nc21.
What is the InChIKey of 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is UPFLDXRAEYTZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O2/c1-30-19-12(8-27-20(28-19)31-5-6-33-9-14(31)10-3-2-4-10)17(29-30)11-7-13(21(24,25)26)16(23)18(32)15(11)22/h7-8,10,14,32H,2-6,9H2,1H3.
What are the key properties of 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 469.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163235097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).