6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C20H19BrN6O2S — CID 58173345

IUPAC6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1
InChIInChI=1S/C20H19BrN6O2S/c1-30(28,29)26-7-6-13(11-26)18-17(21)19(22)27-20(25-18)15(10-24-27)14-8-12-4-2-3-5-16(12)23-9-14/h2-5,8-10,13H,6-7,11,22H2,1H3
InChIKeyLTEWWSJXTBNBBF-UHFFFAOYSA-N
MW487.38 g/mol
LogP3.04
Rot. Bonds3

About 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58173345) has the molecular formula C20H19BrN6O2S and a molecular weight of 487.38 g/mol. Its IUPAC name is 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58173345
Molecular FormulaC20H19BrN6O2S
Molecular Weight487.38 g/mol
Exact Mass486.05
IUPAC Name6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1
InChIInChI=1S/C20H19BrN6O2S/c1-30(28,29)26-7-6-13(11-26)18-17(21)19(22)27-20(25-18)15(10-24-27)14-8-12-4-2-3-5-16(12)23-9-14/h2-5,8-10,13H,6-7,11,22H2,1H3
InChIKeyLTEWWSJXTBNBBF-UHFFFAOYSA-N
XLogP3.04
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 58173345) is 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.
What is the InChIKey of 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LTEWWSJXTBNBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2S/c1-30(28,29)26-7-6-13(11-26)18-17(21)19(22)27-20(25-18)15(10-24-27)14-8-12-4-2-3-5-16(12)23-9-14/h2-5,8-10,13H,6-7,11,22H2,1H3.
What are the key properties of 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 487.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58173345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).