3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C20H19F5N6O — CID 163235095

IUPAC3-[6-(1,7-diazaspiro[3.5]nonan-7-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(N3CCC4(CCN4)CC3)nc21
InChIInChI=1S/C20H19F5N6O/c1-30-17-11(9-26-18(28-17)31-6-3-19(4-7-31)2-5-27-19)15(29-30)10-8-12(20(23,24)25)14(22)16(32)13(10)21/h8-9,27,32H,2-7H2,1H3
InChIKeyNXOBRXCTVIUJPC-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.37
Rot. Bonds2

About 3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 163235095) has the molecular formula C20H19F5N6O and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID163235095
Molecular FormulaC20H19F5N6O
Molecular Weight454.40 g/mol
Exact Mass454.15
IUPAC Name3-[6-(1,7-diazaspiro[3.5]nonan-7-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(N3CCC4(CCN4)CC3)nc21
InChIInChI=1S/C20H19F5N6O/c1-30-17-11(9-26-18(28-17)31-6-3-19(4-7-31)2-5-27-19)15(29-30)10-8-12(20(23,24)25)14(22)16(32)13(10)21/h8-9,27,32H,2-7H2,1H3
InChIKeyNXOBRXCTVIUJPC-UHFFFAOYSA-N
XLogP3.37
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one
CID 163234892
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-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine
CID 163234964
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-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 163235046
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
2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 169211674
3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane
CID 167518724
2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene
CID 169211538
3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235097
2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 169211641
3-[6-(3-cyclohexylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235089

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 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) is 3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[6-(1,7-diazaspiro[3.5]nonan-7-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(N3CCC4(CCN4)CC3)nc21.
What is the InChIKey of 3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is NXOBRXCTVIUJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N6O/c1-30-17-11(9-26-18(28-17)31-6-3-19(4-7-31)2-5-27-19)15(29-30)10-8-12(20(23,24)25)14(22)16(32)13(10)21/h8-9,27,32H,2-7H2,1H3.
What are the key properties of 3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 454.40 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163235095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).