3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C20H16BrFN4O2S — CID 21066981

IUPAC3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H16BrFN4O2S/c1-29(27,28)14-8-6-13(7-9-14)11-23-19-10-18(15-4-2-3-5-17(15)22)25-20-16(21)12-24-26(19)20/h2-10,12,23H,11H2,1H3
InChIKeyYJZKIZSFFZQGSE-UHFFFAOYSA-N
MW475.34 g/mol
LogP4.31
Rot. Bonds5

About 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066981) has the molecular formula C20H16BrFN4O2S and a molecular weight of 475.34 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066981
Molecular FormulaC20H16BrFN4O2S
Molecular Weight475.34 g/mol
Exact Mass474.02
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H16BrFN4O2S/c1-29(27,28)14-8-6-13(7-9-14)11-23-19-10-18(15-4-2-3-5-17(15)22)25-20-16(21)12-24-26(19)20/h2-10,12,23H,11H2,1H3
InChIKeyYJZKIZSFFZQGSE-UHFFFAOYSA-N
XLogP4.31
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066981) is 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YJZKIZSFFZQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN4O2S/c1-29(27,28)14-8-6-13(7-9-14)11-23-19-10-18(15-4-2-3-5-17(15)22)25-20-16(21)12-24-26(19)20/h2-10,12,23H,11H2,1H3.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 475.34 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).