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

C23H22BrFN6OS — CID 143090372

IUPAC3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(c1ccccc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H22BrFN6OS/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)33(32)21-8-2-1-7-19(21)25/h1-3,5,7-9,11-12,14,17,27H,4,6,10,13,15H2
InChIKeyQLOYDMXMVONSSL-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.54
Rot. Bonds6

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

3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143090372) has the molecular formula C23H22BrFN6OS and a molecular weight of 529.44 g/mol. Its IUPAC name is 3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143090372
Molecular FormulaC23H22BrFN6OS
Molecular Weight529.44 g/mol
Exact Mass528.07
IUPAC Name3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(c1ccccc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H22BrFN6OS/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)33(32)21-8-2-1-7-19(21)25/h1-3,5,7-9,11-12,14,17,27H,4,6,10,13,15H2
InChIKeyQLOYDMXMVONSSL-UHFFFAOYSA-N
XLogP4.54
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066482
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
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-(oxan-4-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067161
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-(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]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
3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89234669
methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate
CID 21067332
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 21065936

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 143090372) is 3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-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)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(c1ccccc1F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QLOYDMXMVONSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN6OS/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)33(32)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)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 529.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(2-fluorophenyl)sulfinylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143090372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).