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6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C23H25BrN6O2S — CID 70214245

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)N1CCC(CCc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H25BrN6O2S/c1-33(31,32)29-10-8-15(9-11-29)6-7-20-21(24)22(25)30-23(28-20)18(14-27-30)17-12-16-4-2-3-5-19(16)26-13-17/h2-5,12-15H,6-11,25H2,1H3
InChIKeyIUHPKRVVXABJHQ-UHFFFAOYSA-N
MW529.46 g/mol
LogP3.89
Rot. Bonds5

About 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70214245) has the molecular formula C23H25BrN6O2S and a molecular weight of 529.46 g/mol. Its IUPAC name is 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70214245
Molecular FormulaC23H25BrN6O2S
Molecular Weight529.46 g/mol
Exact Mass528.09
IUPAC Name6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)N1CCC(CCc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H25BrN6O2S/c1-33(31,32)29-10-8-15(9-11-29)6-7-20-21(24)22(25)30-23(28-20)18(14-27-30)17-12-16-4-2-3-5-19(16)26-13-17/h2-5,12-15H,6-11,25H2,1H3
InChIKeyIUHPKRVVXABJHQ-UHFFFAOYSA-N
XLogP3.89
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 70214245) is 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)N1CCC(CCc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IUHPKRVVXABJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O2S/c1-33(31,32)29-10-8-15(9-11-29)6-7-20-21(24)22(25)30-23(28-20)18(14-27-30)17-12-16-4-2-3-5-19(16)26-13-17/h2-5,12-15H,6-11,25H2,1H3.
What are the key properties of 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 529.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70214245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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