3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C23H22BrFN6O2S — CID 21066482

IUPAC3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccccc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H22BrFN6O2S/c24-18-14-28-31-22(27-13-16-5-3-9-26-12-16)11-20(29-23(18)31)17-6-4-10-30(15-17)34(32,33)21-8-2-1-7-19(21)25/h1-3,5,7-9,11-12,14,17,27H,4,6,10,13,15H2
InChIKeyYBNWOAFUEDFKMJ-UHFFFAOYSA-N
MW545.44 g/mol
LogP4.21
Rot. Bonds6

About 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066482) has the molecular formula C23H22BrFN6O2S and a molecular weight of 545.44 g/mol. Its IUPAC name is 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066482
Molecular FormulaC23H22BrFN6O2S
Molecular Weight545.44 g/mol
Exact Mass544.07
IUPAC Name3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccccc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H22BrFN6O2S/c24-18-14-28-31-22(27-13-16-5-3-9-26-12-16)11-20(29-23(18)31)17-6-4-10-30(15-17)34(32,33)21-8-2-1-7-19(21)25/h1-3,5,7-9,11-12,14,17,27H,4,6,10,13,15H2
InChIKeyYBNWOAFUEDFKMJ-UHFFFAOYSA-N
XLogP4.21
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate
CID 21067332
3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066468
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066584
3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090372
CID 89230995
CID 89230995
2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
CID 21065621
4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol
CID 142871319
3-bromo-5-[1-(oxan-4-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067161
CID 89298101
CID 89298101
3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066490
3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 162556379

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066482) is 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1ccccc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YBNWOAFUEDFKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN6O2S/c24-18-14-28-31-22(27-13-16-5-3-9-26-12-16)11-20(29-23(18)31)17-6-4-10-30(15-17)34(32,33)21-8-2-1-7-19(21)25/h1-3,5,7-9,11-12,14,17,27H,4,6,10,13,15H2.
What are the key properties of 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 545.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).