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

C20H17BrFN5O2S — CID 70218486

IUPAC6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C20H17BrFN5O2S/c21-17-18(11-3-5-30(28,29)6-4-11)26-20-15(10-25-27(20)19(17)23)13-7-12-8-14(22)1-2-16(12)24-9-13/h1-2,7-11H,3-6,23H2
InChIKeyPBVVRVKDKPMJMZ-UHFFFAOYSA-N
MW490.36 g/mol
LogP3.72
Rot. Bonds2

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

6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70218486) has the molecular formula C20H17BrFN5O2S and a molecular weight of 490.36 g/mol. Its IUPAC name is 6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70218486
Molecular FormulaC20H17BrFN5O2S
Molecular Weight490.36 g/mol
Exact Mass489.03
IUPAC Name6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C20H17BrFN5O2S/c21-17-18(11-3-5-30(28,29)6-4-11)26-20-15(10-25-27(20)19(17)23)13-7-12-8-14(22)1-2-16(12)24-9-13/h1-2,7-11H,3-6,23H2
InChIKeyPBVVRVKDKPMJMZ-UHFFFAOYSA-N
XLogP3.72
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 70218486) is 6-bromo-5-(1,1-dioxothian-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-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PBVVRVKDKPMJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5O2S/c21-17-18(11-3-5-30(28,29)6-4-11)26-20-15(10-25-27(20)19(17)23)13-7-12-8-14(22)1-2-16(12)24-9-13/h1-2,7-11H,3-6,23H2.
What are the key properties of 6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 490.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70218486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).