6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C23H25BrN8O2S — CID 58173289

About 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58173289) has the molecular formula C23H25BrN8O2S and a molecular weight of 557.48 g/mol. Its IUPAC name is 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 58173289
• Molecular Formula: C23H25BrN8O2S
• Molecular Weight: 557.48 g/mol
• Exact Mass: 556.10
• IUPAC Name: 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CN1CCN(C2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)CC2)S1(=O)=O
• InChI: InChI=1S/C23H25BrN8O2S/c1-29-10-11-31(35(29,33)34)17-6-8-30(9-7-17)23-20(24)21(25)32-22(28-23)18(14-27-32)16-12-15-4-2-3-5-19(15)26-13-16/h2-5,12-14,17H,6-11,25H2,1H3
• InChIKey: VMIJBIIRKCFGNY-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 112.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 58173289) is 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CN1CCN(C2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)CC2)S1(=O)=O.

What is the InChIKey of 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is VMIJBIIRKCFGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN8O2S/c1-29-10-11-31(35(29,33)34)17-6-8-30(9-7-17)23-20(24)21(25)32-22(28-23)18(14-27-32)16-12-15-4-2-3-5-19(15)26-13-16/h2-5,12-14,17H,6-11,25H2,1H3.

What are the key properties of 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 557.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58173289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).