1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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

C92H91FN24O12S4 — CID 161316042

About 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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 (PubChem CID 161316042) has the molecular formula C92H91FN24O12S4 and a molecular weight of 1872.16 g/mol. Its IUPAC name is 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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.

Molecular Properties

• Compound Name: 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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
• PubChem CID: 161316042
• Molecular Formula: C92H91FN24O12S4
• Molecular Weight: 1872.16 g/mol
• Exact Mass: 1870.61
• IUPAC Name: 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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
• SMILES: CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4C)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccc(F)cc4)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc(-c4ccccc4)c(C)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N
• InChI: InChI=1S/2C24H24N6O3S.C22H21FN6O3S.C22H22N6O3S/c1-15-5-3-4-6-18(15)20-8-7-17(13-26-20)19-14-27-30-22(25)21(16(2)31)24(28-23(19)30)29-9-11-34(32,33)12-10-29;1-15-12-18(13-26-21(15)17-6-4-3-5-7-17)19-14-27-30-22(25)20(16(2)31)24(28-23(19)30)29-8-10-34(32,33)11-9-29;1-14(30)19-20(24)29-21(26-22(19)27-8-10-33(31,32)11-9-27)18(12-25-29)15-6-7-28(13-15)17-4-2-16(23)3-5-17;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/h3-8,13-14H,9-12,25H2,1-2H3;3-7,12-14H,8-11,25H2,1-2H3;2-7,12-13H,8-11,24H2,1H3;3-4,9-12H,5-8,23H2,1-2H3
• InChIKey: VJMXCNHIJWYYGT-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 486.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.16
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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?

The IUPAC name of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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 (CID 161316042) is 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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.

What is the SMILES notation for 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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?

The canonical SMILES for 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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 is CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4C)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccc(F)cc4)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc(-c4ccccc4)c(C)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.

What is the InChIKey of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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?

The InChIKey is VJMXCNHIJWYYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24N6O3S.C22H21FN6O3S.C22H22N6O3S/c1-15-5-3-4-6-18(15)20-8-7-17(13-26-20)19-14-27-30-22(25)21(16(2)31)24(28-23(19)30)29-9-11-34(32,33)12-10-29;1-15-12-18(13-26-21(15)17-6-4-3-5-7-17)19-14-27-30-22(25)20(16(2)31)24(28-23(19)30)29-8-10-34(32,33)11-9-29;1-14(30)19-20(24)29-21(26-22(19)27-8-10-33(31,32)11-9-27)18(12-25-29)15-6-7-28(13-15)17-4-2-16(23)3-5-17;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/h3-8,13-14H,9-12,25H2,1-2H3;3-7,12-14H,8-11,25H2,1-2H3;2-7,12-13H,8-11,24H2,1H3;3-4,9-12H,5-8,23H2,1-2H3.

What are the key properties of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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 has a molecular weight of 1872.16 g/mol, XLogP of 10.19, 15 rotatable bonds, 4 hydrogen bond donors, and 36 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-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]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 is sourced from PubChem (CID 161316042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).