4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol

C23H22BrFN6O2S — CID 142871319

IUPAC4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol
SMILESO=S(c1ccc(O)cc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H22BrFN6O2S/c24-18-13-28-31-22(27-12-15-3-1-7-26-11-15)10-20(29-23(18)31)16-4-2-8-30(14-16)34(33)21-6-5-17(32)9-19(21)25/h1,3,5-7,9-11,13,16,27,32H,2,4,8,12,14H2
InChIKeyKGWNRFWOUSXSCD-UHFFFAOYSA-N
MW545.44 g/mol
LogP4.25
Rot. Bonds6

About 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol

4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol (PubChem CID 142871319) has the molecular formula C23H22BrFN6O2S and a molecular weight of 545.44 g/mol. Its IUPAC name is 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol.

Molecular Properties

Compound Name4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol
PubChem CID142871319
Molecular FormulaC23H22BrFN6O2S
Molecular Weight545.44 g/mol
Exact Mass544.07
IUPAC Name4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol
SMILESO=S(c1ccc(O)cc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H22BrFN6O2S/c24-18-13-28-31-22(27-12-15-3-1-7-26-11-15)10-20(29-23(18)31)16-4-2-8-30(14-16)34(33)21-6-5-17(32)9-19(21)25/h1,3,5-7,9-11,13,16,27,32H,2,4,8,12,14H2
InChIKeyKGWNRFWOUSXSCD-UHFFFAOYSA-N
XLogP4.25
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090372
3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066482
2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
CID 21065621
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
3-bromo-5-[1-(oxan-4-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067161
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 21065936
3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066468
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 21065935
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
CID 21065880
1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 21065337
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89234669

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol?
The IUPAC name of 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol (CID 142871319) is 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol.
What is the SMILES notation for 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol?
The canonical SMILES for 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol is O=S(c1ccc(O)cc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol?
The InChIKey is KGWNRFWOUSXSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN6O2S/c24-18-13-28-31-22(27-12-15-3-1-7-26-11-15)10-20(29-23(18)31)16-4-2-8-30(14-16)34(33)21-6-5-17(32)9-19(21)25/h1,3,5-7,9-11,13,16,27,32H,2,4,8,12,14H2.
What are the key properties of 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol?
4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol has a molecular weight of 545.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfinyl-3-fluorophenol is sourced from PubChem (CID 142871319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).