1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine

C107H106BrFN32O15S5 — CID 158914499

About 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine

1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158914499) has the molecular formula C107H106BrFN32O15S5 and a molecular weight of 2339.47 g/mol. Its IUPAC name is 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158914499
• Molecular Formula: C107H106BrFN32O15S5
• Molecular Weight: 2339.47 g/mol
• Exact Mass: 2336.63
• IUPAC Name: 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4cc(F)c(C)cc4c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.COc1ccc2cc(-c3cnn4c(N)c(C(C)=O)c(N5CCS(=O)(=O)CC5)nc34)cnc2c1.Cn1cc(-c2cncc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)c2)cn1
• InChI: InChI=1S/C22H21FN6O3S.C22H22N6O4S.2C22H22N6O3S.C19H19BrN8O2S/c1-12-7-14-8-15(10-25-18(14)9-17(12)23)16-11-26-29-20(24)19(13(2)30)22(27-21(16)29)28-3-5-33(31,32)6-4-28;1-13(29)19-20(23)28-21(26-22(19)27-5-7-33(30,31)8-6-27)17(12-25-28)15-9-14-3-4-16(32-2)10-18(14)24-11-15;1-13-3-4-18-15(9-13)10-16(11-24-18)17-12-25-28-20(23)19(14(2)29)22(26-21(17)28)27-5-7-32(30,31)8-6-27;1-15(29)19-20(23)28-21(25-22(19)26-9-11-32(30,31)12-10-26)18(13-24-28)16-7-8-27(14-16)17-5-3-2-4-6-17;1-26-11-14(9-23-26)12-6-13(8-22-7-12)15-10-24-28-17(21)16(20)19(25-18(15)28)27-2-4-31(29,30)5-3-27/h7-11H,3-6,24H2,1-2H3;3-4,9-12H,5-8,23H2,1-2H3;3-4,9-12H,5-8,23H2,1-2H3;2-8,13-14H,9-12,23H2,1H3;6-11H,2-5,21H2,1H3
• InChIKey: JHBHOBUTAZXGKB-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 619.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 47
• Rotatable Bonds: 17
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2339.47
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 158914499) is 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine is CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4cc(F)c(C)cc4c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.COc1ccc2cc(-c3cnn4c(N)c(C(C)=O)c(N5CCS(=O)(=O)CC5)nc34)cnc2c1.Cn1cc(-c2cncc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)c2)cn1.

What is the InChIKey of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is JHBHOBUTAZXGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S.C22H22N6O4S.2C22H22N6O3S.C19H19BrN8O2S/c1-12-7-14-8-15(10-25-18(14)9-17(12)23)16-11-26-29-20(24)19(13(2)30)22(27-21(16)29)28-3-5-33(31,32)6-4-28;1-13(29)19-20(23)28-21(26-22(19)27-5-7-33(30,31)8-6-27)17(12-25-28)15-9-14-3-4-16(32-2)10-18(14)24-11-15;1-13-3-4-18-15(9-13)10-16(11-24-18)17-12-25-28-20(23)19(14(2)29)22(26-21(17)28)27-5-7-32(30,31)8-6-27;1-15(29)19-20(23)28-21(25-22(19)26-9-11-32(30,31)12-10-26)18(13-24-28)16-7-8-27(14-16)17-5-3-2-4-6-17;1-26-11-14(9-23-26)12-6-13(8-22-7-12)15-10-24-28-17(21)16(20)19(25-18(15)28)27-2-4-31(29,30)5-3-27/h7-11H,3-6,24H2,1-2H3;3-4,9-12H,5-8,23H2,1-2H3;3-4,9-12H,5-8,23H2,1-2H3;2-8,13-14H,9-12,23H2,1H3;6-11H,2-5,21H2,1H3.

What are the key properties of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine?

1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2339.47 g/mol, XLogP of 10.63, 17 rotatable bonds, 5 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-methoxyquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158914499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).