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

C21H21BrN6O2S — CID 58173402

IUPAC6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)N1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1
InChIInChI=1S/C21H21BrN6O2S/c1-31(29,30)27-8-4-6-14(12-27)19-18(22)20(23)28-21(26-19)16(11-25-28)15-9-13-5-2-3-7-17(13)24-10-15/h2-3,5,7,9-11,14H,4,6,8,12,23H2,1H3
InChIKeyIQCLYBVMUAAWRW-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.43
Rot. Bonds3

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

6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58173402) has the molecular formula C21H21BrN6O2S and a molecular weight of 501.41 g/mol. Its IUPAC name is 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58173402
Molecular FormulaC21H21BrN6O2S
Molecular Weight501.41 g/mol
Exact Mass500.06
IUPAC Name6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)N1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1
InChIInChI=1S/C21H21BrN6O2S/c1-31(29,30)27-8-4-6-14(12-27)19-18(22)20(23)28-21(26-19)16(11-25-28)15-9-13-5-2-3-7-17(13)24-10-15/h2-3,5,7,9-11,14H,4,6,8,12,23H2,1H3
InChIKeyIQCLYBVMUAAWRW-UHFFFAOYSA-N
XLogP3.43
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.43
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-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 58173402) is 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)N1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.
What is the InChIKey of 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IQCLYBVMUAAWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2S/c1-31(29,30)27-8-4-6-14(12-27)19-18(22)20(23)28-21(26-19)16(11-25-28)15-9-13-5-2-3-7-17(13)24-10-15/h2-3,5,7,9-11,14H,4,6,8,12,23H2,1H3.
What are the key properties of 6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 501.41 g/mol, XLogP of 3.43, 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-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58173402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).