6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine

C₉₀H₈₀Br₇FN₃₂O₁₀S₅ — CID 157081115

About 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157081115) has the molecular formula C₉₀H₈₀Br₇FN₃₂O₁₀S₅ and a molecular weight of 2508.50 g/mol. Its IUPAC name is 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 157081115
• Molecular Formula: C₉₀H₈₀Br₇FN₃₂O₁₀S₅
• Molecular Weight: 2508.50 g/mol
• Exact Mass: 2499.96
• IUPAC Name: 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc4c(c3)CN=C4Br)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc4ncccc4c3)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4[nH]cc(Br)c4c3)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4[nH]ccc4c3)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4cc(F)ccc4c3)cnn12
• InChI: InChI=1S/C19H16BrFN6O2S.C19H17BrN6O2S.C18H16Br2N6O2S.C17H15Br2N7O2S.C17H16BrN7O2S/c20-16-17(22)27-18(25-19(16)26-3-5-30(28,29)6-4-26)14(10-24-27)12-7-11-1-2-13(21)8-15(11)23-9-12;20-16-17(21)26-18(24-19(16)25-6-8-29(27,28)9-7-25)14(11-23-26)12-3-4-15-13(10-12)2-1-5-22-15;19-14-16(21)26-17(24-18(14)25-3-5-29(27,28)6-4-25)13(9-23-26)10-1-2-12-11(7-10)8-22-15(12)20;18-12-8-22-15-10(12)5-9(6-21-15)11-7-23-26-14(20)13(19)17(24-16(11)26)25-1-3-29(27,28)4-2-25;18-13-14(19)25-16(23-17(13)24-3-5-28(26,27)6-4-24)12(9-22-25)11-7-10-1-2-20-15(10)21-8-11/h1-2,7-10H,3-6,22H2;1-5,10-11H,6-9,21H2;1-2,7,9H,3-6,8,21H2;5-8H,1-4,20H2,(H,21,22);1-2,7-9H,3-6,19H2,(H,20,21)
• InChIKey: ADOBABBAJRVLQO-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 563.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 10
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2508.50
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 157081115) is 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc4c(c3)CN=C4Br)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc4ncccc4c3)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4[nH]cc(Br)c4c3)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4[nH]ccc4c3)cnn12.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4cc(F)ccc4c3)cnn12.

What is the InChIKey of 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is ADOBABBAJRVLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6O2S.C19H17BrN6O2S.C18H16Br2N6O2S.C17H15Br2N7O2S.C17H16BrN7O2S/c20-16-17(22)27-18(25-19(16)26-3-5-30(28,29)6-4-26)14(10-24-27)12-7-11-1-2-13(21)8-15(11)23-9-12;20-16-17(21)26-18(24-19(16)25-6-8-29(27,28)9-7-25)14(11-23-26)12-3-4-15-13(10-12)2-1-5-22-15;19-14-16(21)26-17(24-18(14)25-3-5-29(27,28)6-4-25)13(9-23-26)10-1-2-12-11(7-10)8-22-15(12)20;18-12-8-22-15-10(12)5-9(6-21-15)11-7-23-26-14(20)13(19)17(24-16(11)26)25-1-3-29(27,28)4-2-25;18-13-14(19)25-16(23-17(13)24-3-5-28(26,27)6-4-24)12(9-22-25)11-7-10-1-2-20-15(10)21-8-11/h1-2,7-10H,3-6,22H2;1-5,10-11H,6-9,21H2;1-2,7,9H,3-6,8,21H2;5-8H,1-4,20H2,(H,21,22);1-2,7-9H,3-6,19H2,(H,20,21).

What are the key properties of 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine?

6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2508.50 g/mol, XLogP of 12.28, 10 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(1-bromo-3H-isoindol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157081115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157081115 — identifiers, structure, computed properties (public domain)

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