3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C24H24BrFN6O2S — CID 21066587

IUPAC3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C24H24BrFN6O2S/c1-16-4-5-19(26)11-22(16)35(33,34)31-9-6-18(7-10-31)21-12-23(28-14-17-3-2-8-27-13-17)32-24(30-21)20(25)15-29-32/h2-5,8,11-13,15,18,28H,6-7,9-10,14H2,1H3
InChIKeyKZFMJWIQJXRVOH-UHFFFAOYSA-N
MW559.47 g/mol
LogP4.51
Rot. Bonds6

About 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066587) has the molecular formula C24H24BrFN6O2S and a molecular weight of 559.47 g/mol. Its IUPAC name is 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066587
Molecular FormulaC24H24BrFN6O2S
Molecular Weight559.47 g/mol
Exact Mass558.08
IUPAC Name3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C24H24BrFN6O2S/c1-16-4-5-19(26)11-22(16)35(33,34)31-9-6-18(7-10-31)21-12-23(28-14-17-3-2-8-27-13-17)32-24(30-21)20(25)15-29-32/h2-5,8,11-13,15,18,28H,6-7,9-10,14H2,1H3
InChIKeyKZFMJWIQJXRVOH-UHFFFAOYSA-N
XLogP4.51
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066587) is 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1ccc(F)cc1S(=O)(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KZFMJWIQJXRVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN6O2S/c1-16-4-5-19(26)11-22(16)35(33,34)31-9-6-18(7-10-31)21-12-23(28-14-17-3-2-8-27-13-17)32-24(30-21)20(25)15-29-32/h2-5,8,11-13,15,18,28H,6-7,9-10,14H2,1H3.
What are the key properties of 3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 559.47 g/mol, XLogP of 4.51, 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-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).