3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine

C17H18BrN5O2S — CID 71198267

IUPAC3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(N3CCCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C17H18BrN5O2S/c1-26(24,25)13-6-4-12(5-7-13)20-16-10-15(22-8-2-3-9-22)21-17-14(18)11-19-23(16)17/h4-7,10-11,20H,2-3,8-9H2,1H3
InChIKeyLYXPJCKGFRZJGM-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.24
Rot. Bonds4

About 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71198267) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71198267
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Name3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(N3CCCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C17H18BrN5O2S/c1-26(24,25)13-6-4-12(5-7-13)20-16-10-15(22-8-2-3-9-22)21-17-14(18)11-19-23(16)17/h4-7,10-11,20H,2-3,8-9H2,1H3
InChIKeyLYXPJCKGFRZJGM-UHFFFAOYSA-N
XLogP3.24
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 71198267) is 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1ccc(Nc2cc(N3CCCC3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LYXPJCKGFRZJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c1-26(24,25)13-6-4-12(5-7-13)20-16-10-15(22-8-2-3-9-22)21-17-14(18)11-19-23(16)17/h4-7,10-11,20H,2-3,8-9H2,1H3.
What are the key properties of 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 436.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71198267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).