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

C24H25BrN6O4S2 — CID 21066492

IUPAC3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C24H25BrN6O4S2/c1-36(32,33)21-6-2-3-7-22(21)37(34,35)30-11-8-18(9-12-30)20-13-23(27-15-17-5-4-10-26-14-17)31-24(29-20)19(25)16-28-31/h2-7,10,13-14,16,18,27H,8-9,11-12,15H2,1H3
InChIKeyYJXKIIYKNCXUTB-UHFFFAOYSA-N
MW605.54 g/mol
LogP3.47
Rot. Bonds7

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

3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066492) has the molecular formula C24H25BrN6O4S2 and a molecular weight of 605.54 g/mol. Its IUPAC name is 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066492
Molecular FormulaC24H25BrN6O4S2
Molecular Weight605.54 g/mol
Exact Mass604.06
IUPAC Name3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C24H25BrN6O4S2/c1-36(32,33)21-6-2-3-7-22(21)37(34,35)30-11-8-18(9-12-30)20-13-23(27-15-17-5-4-10-26-14-17)31-24(29-20)19(25)16-28-31/h2-7,10,13-14,16,18,27H,8-9,11-12,15H2,1H3
InChIKeyYJXKIIYKNCXUTB-UHFFFAOYSA-N
XLogP3.47
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066492) is 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YJXKIIYKNCXUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O4S2/c1-36(32,33)21-6-2-3-7-22(21)37(34,35)30-11-8-18(9-12-30)20-13-23(27-15-17-5-4-10-26-14-17)31-24(29-20)19(25)16-28-31/h2-7,10,13-14,16,18,27H,8-9,11-12,15H2,1H3.
What are the key properties of 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 605.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).