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

C24H25BrN6O4S2 — CID 21066569

IUPAC3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)cc1
InChIInChI=1S/C24H25BrN6O4S2/c1-36(32,33)19-6-8-20(9-7-19)37(34,35)30-11-3-5-18(16-30)22-12-23(27-14-17-4-2-10-26-13-17)31-24(29-22)21(25)15-28-31/h2,4,6-10,12-13,15,18,27H,3,5,11,14,16H2,1H3
InChIKeyZONTWQTZKIMVEZ-UHFFFAOYSA-N
MW605.54 g/mol
LogP3.47
Rot. Bonds7

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

3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066569) has the molecular formula C24H25BrN6O4S2 and a molecular weight of 605.54 g/mol. Its IUPAC name is 3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066569
Molecular FormulaC24H25BrN6O4S2
Molecular Weight605.54 g/mol
Exact Mass604.06
IUPAC Name3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)cc1
InChIInChI=1S/C24H25BrN6O4S2/c1-36(32,33)19-6-8-20(9-7-19)37(34,35)30-11-3-5-18(16-30)22-12-23(27-14-17-4-2-10-26-13-17)31-24(29-22)21(25)15-28-31/h2,4,6-10,12-13,15,18,27H,3,5,11,14,16H2,1H3
InChIKeyZONTWQTZKIMVEZ-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-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066569) is 3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)cc1.
What is the InChIKey of 3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZONTWQTZKIMVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O4S2/c1-36(32,33)19-6-8-20(9-7-19)37(34,35)30-11-3-5-18(16-30)22-12-23(27-14-17-4-2-10-26-13-17)31-24(29-22)21(25)15-28-31/h2,4,6-10,12-13,15,18,27H,3,5,11,14,16H2,1H3.
What are the key properties of 3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-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-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).