6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

C83H77Br4FN26O8S4 — CID 159040322

About 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159040322) has the molecular formula C83H77Br4FN26O8S4 and a molecular weight of 2033.58 g/mol. Its IUPAC name is 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159040322
• Molecular Formula: C83H77Br4FN26O8S4
• Molecular Weight: 2033.58 g/mol
• Exact Mass: 2028.20
• IUPAC Name: 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Cc1cccc(-c2ccc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)cn2)c1.Cn1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)cn2)c1.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cncc(-c4cccnc4)c3)cnn12
• InChI: InChI=1S/C22H21BrN6O2S.C21H18BrFN6O2S.C20H20BrN7O2S.C20H18BrN7O2S/c1-14-3-2-4-15(11-14)18-6-5-16(12-25-18)17-13-26-29-20(24)19(23)22(27-21(17)29)28-7-9-32(30,31)10-8-28;22-18-19(24)29-20(27-21(18)28-7-9-32(30,31)10-8-28)16(12-26-29)14-3-6-17(25-11-14)13-1-4-15(23)5-2-13;1-26-5-4-14(12-26)16-3-2-13(10-23-16)15-11-24-28-18(22)17(21)20(25-19(15)28)27-6-8-31(29,30)9-7-27;21-17-18(22)28-19(26-20(17)27-4-6-31(29,30)7-5-27)16(12-25-28)15-8-14(10-24-11-15)13-2-1-3-23-9-13/h2-6,11-13H,7-10,24H2,1H3;1-6,11-12H,7-10,24H2;2-5,10-12H,6-9,22H2,1H3;1-3,8-12H,4-7,22H2
• InChIKey: JVYWHQPUBAJSEH-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 443.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.58
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 159040322) is 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1cccc(-c2ccc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)cn2)c1.Cn1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)cn2)c1.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cncc(-c4cccnc4)c3)cnn12.

What is the InChIKey of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is JVYWHQPUBAJSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2S.C21H18BrFN6O2S.C20H20BrN7O2S.C20H18BrN7O2S/c1-14-3-2-4-15(11-14)18-6-5-16(12-25-18)17-13-26-29-20(24)19(23)22(27-21(17)29)28-7-9-32(30,31)10-8-28;22-18-19(24)29-20(27-21(18)28-7-9-32(30,31)10-8-28)16(12-26-29)14-3-6-17(25-11-14)13-1-4-15(23)5-2-13;1-26-5-4-14(12-26)16-3-2-13(10-23-16)15-11-24-28-18(22)17(21)20(25-19(15)28)27-6-8-31(29,30)9-7-27;21-17-18(22)28-19(26-20(17)27-4-6-31(29,30)7-5-27)16(12-25-28)15-8-14(10-24-11-15)13-2-1-3-23-9-13/h2-6,11-13H,7-10,24H2,1H3;1-6,11-12H,7-10,24H2;2-5,10-12H,6-9,22H2,1H3;1-3,8-12H,4-7,22H2.

What are the key properties of 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2033.58 g/mol, XLogP of 11.33, 12 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159040322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).