5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C22H23FN6O2S — CID 70215477

IUPAC5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCNCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C22H23FN6O2S/c1-25-11-18-20(13-4-6-32(30,31)7-5-13)28-22-17(12-27-29(22)21(18)24)15-8-14-9-16(23)2-3-19(14)26-10-15/h2-3,8-10,12-13,25H,4-7,11,24H2,1H3
InChIKeyXNZYDXREINVWKL-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.68
Rot. Bonds4

About 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70215477) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70215477
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCNCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C22H23FN6O2S/c1-25-11-18-20(13-4-6-32(30,31)7-5-13)28-22-17(12-27-29(22)21(18)24)15-8-14-9-16(23)2-3-19(14)26-10-15/h2-3,8-10,12-13,25H,4-7,11,24H2,1H3
InChIKeyXNZYDXREINVWKL-UHFFFAOYSA-N
XLogP2.68
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 70215477) is 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CNCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XNZYDXREINVWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-25-11-18-20(13-4-6-32(30,31)7-5-13)28-22-17(12-27-29(22)21(18)24)15-8-14-9-16(23)2-3-19(14)26-10-15/h2-3,8-10,12-13,25H,4-7,11,24H2,1H3.
What are the key properties of 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 454.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70215477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).