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

C21H19FN6O3S — CID 46945944

IUPAC1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C21H19FN6O3S/c1-12(29)18-19(23)28-20(26-21(18)27-4-6-32(30,31)7-5-27)16(11-25-28)14-8-13-9-15(22)2-3-17(13)24-10-14/h2-3,8-11H,4-7,23H2,1H3
InChIKeyBAZVRYAKZKNDEE-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.10
Rot. Bonds3

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

1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 46945944) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID46945944
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC Name1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C21H19FN6O3S/c1-12(29)18-19(23)28-20(26-21(18)27-4-6-32(30,31)7-5-27)16(11-25-28)14-8-13-9-15(22)2-3-17(13)24-10-14/h2-3,8-11H,4-7,23H2,1H3
InChIKeyBAZVRYAKZKNDEE-UHFFFAOYSA-N
XLogP2.10
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 46945944) is 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is BAZVRYAKZKNDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c1-12(29)18-19(23)28-20(26-21(18)27-4-6-32(30,31)7-5-27)16(11-25-28)14-8-13-9-15(22)2-3-17(13)24-10-14/h2-3,8-11H,4-7,23H2,1H3.
What are the key properties of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 454.49 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 46945944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).