6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C22H23BrN6O3S — CID 70214255

IUPAC6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCS(=O)(=O)N1CCC(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C22H23BrN6O3S/c1-2-33(30,31)28-9-7-16(8-10-28)32-22-19(23)20(24)29-21(27-22)17(13-26-29)15-11-14-5-3-4-6-18(14)25-12-15/h3-6,11-13,16H,2,7-10,24H2,1H3
InChIKeyICNXGSYCRJOYQB-UHFFFAOYSA-N
MW531.44 g/mol
LogP3.48
Rot. Bonds5

About 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70214255) has the molecular formula C22H23BrN6O3S and a molecular weight of 531.44 g/mol. Its IUPAC name is 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70214255
Molecular FormulaC22H23BrN6O3S
Molecular Weight531.44 g/mol
Exact Mass530.07
IUPAC Name6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCS(=O)(=O)N1CCC(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C22H23BrN6O3S/c1-2-33(30,31)28-9-7-16(8-10-28)32-22-19(23)20(24)29-21(27-22)17(13-26-29)15-11-14-5-3-4-6-18(14)25-12-15/h3-6,11-13,16H,2,7-10,24H2,1H3
InChIKeyICNXGSYCRJOYQB-UHFFFAOYSA-N
XLogP3.48
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 70214255) is 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CCS(=O)(=O)N1CCC(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ICNXGSYCRJOYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O3S/c1-2-33(30,31)28-9-7-16(8-10-28)32-22-19(23)20(24)29-21(27-22)17(13-26-29)15-11-14-5-3-4-6-18(14)25-12-15/h3-6,11-13,16H,2,7-10,24H2,1H3.
What are the key properties of 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 531.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70214255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).