6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

C23H24BrN7O2S — CID 58173371

IUPAC6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCS(=O)(=O)N1CCC(c2nc3c(-c4ccc(-c5cccnc5)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H24BrN7O2S/c1-2-34(32,33)30-10-7-15(8-11-30)21-20(24)22(25)31-23(29-21)18(14-28-31)16-5-6-19(27-13-16)17-4-3-9-26-12-17/h3-6,9,12-15H,2,7-8,10-11,25H2,1H3
InChIKeyFVLFIBGHKKNKTJ-UHFFFAOYSA-N
MW542.46 g/mol
LogP3.73
Rot. Bonds5

About 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58173371) has the molecular formula C23H24BrN7O2S and a molecular weight of 542.46 g/mol. Its IUPAC name is 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58173371
Molecular FormulaC23H24BrN7O2S
Molecular Weight542.46 g/mol
Exact Mass541.09
IUPAC Name6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCS(=O)(=O)N1CCC(c2nc3c(-c4ccc(-c5cccnc5)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H24BrN7O2S/c1-2-34(32,33)30-10-7-15(8-11-30)21-20(24)22(25)31-23(29-21)18(14-28-31)16-5-6-19(27-13-16)17-4-3-9-26-12-17/h3-6,9,12-15H,2,7-8,10-11,25H2,1H3
InChIKeyFVLFIBGHKKNKTJ-UHFFFAOYSA-N
XLogP3.73
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 53.73
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)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 58173371) is 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is CCS(=O)(=O)N1CCC(c2nc3c(-c4ccc(-c5cccnc5)nc4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FVLFIBGHKKNKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN7O2S/c1-2-34(32,33)30-10-7-15(8-11-30)21-20(24)22(25)31-23(29-21)18(14-28-31)16-5-6-19(27-13-16)17-4-3-9-26-12-17/h3-6,9,12-15H,2,7-8,10-11,25H2,1H3.
What are the key properties of 6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 542.46 g/mol, XLogP of 3.73, 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)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58173371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).