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

C25H25BrN6O2S — CID 21067159

IUPAC3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C25H25BrN6O2S/c26-22-17-29-32-24(28-16-20-8-4-11-27-15-20)14-23(30-25(22)32)21-9-5-12-31(18-21)35(33,34)13-10-19-6-2-1-3-7-19/h1-4,6-8,10-11,13-15,17,21,28H,5,9,12,16,18H2/b13-10+
InChIKeyLTJYBDKHWMMOTH-JLHYYAGUSA-N
MW553.49 g/mol
LogP4.68
Rot. Bonds7

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

3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067159) has the molecular formula C25H25BrN6O2S and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067159
Molecular FormulaC25H25BrN6O2S
Molecular Weight553.49 g/mol
Exact Mass552.09
IUPAC Name3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C25H25BrN6O2S/c26-22-17-29-32-24(28-16-20-8-4-11-27-15-20)14-23(30-25(22)32)21-9-5-12-31(18-21)35(33,34)13-10-19-6-2-1-3-7-19/h1-4,6-8,10-11,13-15,17,21,28H,5,9,12,16,18H2/b13-10+
InChIKeyLTJYBDKHWMMOTH-JLHYYAGUSA-N
XLogP4.68
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 54.68
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-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067159) is 3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(/C=C/c1ccccc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LTJYBDKHWMMOTH-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H25BrN6O2S/c26-22-17-29-32-24(28-16-20-8-4-11-27-15-20)14-23(30-25(22)32)21-9-5-12-31(18-21)35(33,34)13-10-19-6-2-1-3-7-19/h1-4,6-8,10-11,13-15,17,21,28H,5,9,12,16,18H2/b13-10+.
What are the key properties of 3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 553.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).