6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C21H20BrN5O3S — CID 46945748

About 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 46945748) has the molecular formula C21H20BrN5O3S and a molecular weight of 502.39 g/mol. Its IUPAC name is 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 46945748
• Molecular Formula: C21H20BrN5O3S
• Molecular Weight: 502.39 g/mol
• Exact Mass: 501.05
• IUPAC Name: 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Nc1c(Br)c(OCC2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C21H20BrN5O3S/c22-18-19(23)27-20(26-21(18)30-12-13-5-7-31(28,29)8-6-13)16(11-25-27)15-9-14-3-1-2-4-17(14)24-10-15/h1-4,9-11,13H,5-8,12,23H2
• InChIKey: HEBCPZBOBQLLBO-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 112.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 46945748) is 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(OCC2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is HEBCPZBOBQLLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3S/c22-18-19(23)27-20(26-21(18)30-12-13-5-7-31(28,29)8-6-13)16(11-25-27)15-9-14-3-1-2-4-17(14)24-10-15/h1-4,9-11,13H,5-8,12,23H2.

What are the key properties of 6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

6-bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 502.39 g/mol, XLogP of 3.49, 4 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-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 46945748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).