2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane

C27H32BrFN4O3S — CID 145499914

IUPAC2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane
SMILESC.Cc1cc(-c2ccccc2O)nc2c(Br)cnn12.Cc1ccc(F)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C13H10BrN3O.C13H18FNO2S.CH4/c1-8-6-11(9-4-2-3-5-12(9)18)16-13-10(14)7-15-17(8)13;1-10-5-7-15(8-6-10)18(16,17)13-9-12(14)4-3-11(13)2;/h2-7,18H,1H3;3-4,9-10H,5-8H2,1-2H3;1H4
InChIKeyAEWMZBXTAPPAFQ-UHFFFAOYSA-N
MW591.55 g/mol
LogP6.36
Rot. Bonds3

About 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane

2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane (PubChem CID 145499914) has the molecular formula C27H32BrFN4O3S and a molecular weight of 591.55 g/mol. Its IUPAC name is 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane.

Molecular Properties

Compound Name2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane
PubChem CID145499914
Molecular FormulaC27H32BrFN4O3S
Molecular Weight591.55 g/mol
Exact Mass590.14
IUPAC Name2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane
SMILESC.Cc1cc(-c2ccccc2O)nc2c(Br)cnn12.Cc1ccc(F)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C13H10BrN3O.C13H18FNO2S.CH4/c1-8-6-11(9-4-2-3-5-12(9)18)16-13-10(14)7-15-17(8)13;1-10-5-7-15(8-6-10)18(16,17)13-9-12(14)4-3-11(13)2;/h2-7,18H,1H3;3-4,9-10H,5-8H2,1-2H3;1H4
InChIKeyAEWMZBXTAPPAFQ-UHFFFAOYSA-N
XLogP6.36
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066869
3-bromo-N-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441238
2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
CID 142871017
2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane
CID 143090531
2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 146941767
3-bromo-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142871010
3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;propane
CID 142870934
2-[3-bromo-7-[[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870570
4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol
CID 145499769
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21068116
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21067888

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane?
The IUPAC name of 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane (CID 145499914) is 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane.
What is the SMILES notation for 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane?
The canonical SMILES for 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane is C.Cc1cc(-c2ccccc2O)nc2c(Br)cnn12.Cc1ccc(F)cc1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane?
The InChIKey is AEWMZBXTAPPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O.C13H18FNO2S.CH4/c1-8-6-11(9-4-2-3-5-12(9)18)16-13-10(14)7-15-17(8)13;1-10-5-7-15(8-6-10)18(16,17)13-9-12(14)4-3-11(13)2;/h2-7,18H,1H3;3-4,9-10H,5-8H2,1-2H3;1H4.
What are the key properties of 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane?
2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane has a molecular weight of 591.55 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane is sourced from PubChem (CID 145499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).