6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C19H16BrFN6O2S — CID 70217074

IUPAC6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C19H16BrFN6O2S/c20-16-17(22)27-18(25-19(16)26-3-5-30(28,29)6-4-26)14(10-24-27)12-7-11-8-13(21)1-2-15(11)23-9-12/h1-2,7-10H,3-6,22H2
InChIKeyUXIKTFYIMNSLIM-UHFFFAOYSA-N
MW491.35 g/mol
LogP2.66
Rot. Bonds2

About 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70217074) has the molecular formula C19H16BrFN6O2S and a molecular weight of 491.35 g/mol. Its IUPAC name is 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70217074
Molecular FormulaC19H16BrFN6O2S
Molecular Weight491.35 g/mol
Exact Mass490.02
IUPAC Name6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C19H16BrFN6O2S/c20-16-17(22)27-18(25-19(16)26-3-5-30(28,29)6-4-26)14(10-24-27)12-7-11-8-13(21)1-2-15(11)23-9-12/h1-2,7-10H,3-6,22H2
InChIKeyUXIKTFYIMNSLIM-UHFFFAOYSA-N
XLogP2.66
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 70217074) is 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is UXIKTFYIMNSLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6O2S/c20-16-17(22)27-18(25-19(16)26-3-5-30(28,29)6-4-26)14(10-24-27)12-7-11-8-13(21)1-2-15(11)23-9-12/h1-2,7-10H,3-6,22H2.
What are the key properties of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 491.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70217074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).