2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

C24H22BrF2N5O3S — CID 146941767

IUPAC2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1
InChIInChI=1S/C24H22BrF2N5O3S/c25-18-13-29-32-23(11-20(30-24(18)32)17-5-1-2-6-21(17)33)28-12-15-4-3-9-31(14-15)36(34,35)22-10-16(26)7-8-19(22)27/h1-2,5-8,10-11,13,15,28,33H,3-4,9,12,14H2
InChIKeyAGZVTJDYUXMORL-UHFFFAOYSA-N
MW578.44 g/mol
LogP4.66
Rot. Bonds6

About 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 146941767) has the molecular formula C24H22BrF2N5O3S and a molecular weight of 578.44 g/mol. Its IUPAC name is 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID146941767
Molecular FormulaC24H22BrF2N5O3S
Molecular Weight578.44 g/mol
Exact Mass577.06
IUPAC Name2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1
InChIInChI=1S/C24H22BrF2N5O3S/c25-18-13-29-32-23(11-20(30-24(18)32)17-5-1-2-6-21(17)33)28-12-15-4-3-9-31(14-15)36(34,35)22-10-16(26)7-8-19(22)27/h1-2,5-8,10-11,13,15,28,33H,3-4,9,12,14H2
InChIKeyAGZVTJDYUXMORL-UHFFFAOYSA-N
XLogP4.66
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-5-(2-chlorophenyl)-N-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066666
3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58781278
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205377
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066711
3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067069
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066799
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-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
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
2-[3-bromo-7-[[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870570
4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol
CID 142870457

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (CID 146941767) is 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is O=S(=O)(c1cc(F)ccc1F)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1.
What is the InChIKey of 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is AGZVTJDYUXMORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2N5O3S/c25-18-13-29-32-23(11-20(30-24(18)32)17-5-1-2-6-21(17)33)28-12-15-4-3-9-31(14-15)36(34,35)22-10-16(26)7-8-19(22)27/h1-2,5-8,10-11,13,15,28,33H,3-4,9,12,14H2.
What are the key properties of 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 578.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 146941767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).