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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C105H103Br2FN28O13S7 — CID 158745721

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158745721) has the molecular formula C105H103Br2FN28O13S7 and a molecular weight of 2368.44 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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158745721
• Molecular Formula: C105H103Br2FN28O13S7
• Molecular Weight: 2368.44 g/mol
• Exact Mass: 2364.47
• 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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccc(F)cc4)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2C)nc2c(-c3ccn(-c4ccccc4)c3)cnn2c1N.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn12.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn12
• InChI: InChI=1S/C23H24N6O3S.C22H21FN6O3S.C21H20BrN5O2S.C20H20N6O3S2.C19H18BrN5O2S2/c1-15-14-33(31,32)11-10-28(15)23-20(16(2)30)21(24)29-22(26-23)19(12-25-29)17-8-9-27(13-17)18-6-4-3-5-7-18;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;22-18-19(14-7-10-30(28,29)11-8-14)25-21-17(12-24-27(21)20(18)23)15-6-9-26(13-15)16-4-2-1-3-5-16;1-13(27)17-18(21)26-19(23-20(17)24-5-8-31(28,29)9-6-24)16(10-22-26)14-2-4-25(11-14)15-3-7-30-12-15;20-16-17(12-3-7-29(26,27)8-4-12)23-19-15(9-22-25(19)18(16)21)13-1-5-24(10-13)14-2-6-28-11-14/h3-9,12-13,15H,10-11,14,24H2,1-2H3;2-7,12-13H,8-11,24H2,1H3;1-6,9,12-14H,7-8,10-11,23H2;2-4,7,10-12H,5-6,8-9,21H2,1H3;1-2,5-6,9-12H,3-4,7-8,21H2
• InChIKey: IMWABSKCZJUPSC-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 537.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 18
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2368.44
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 158745721) 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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)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-[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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccc(F)cc4)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2C)nc2c(-c3ccn(-c4ccccc4)c3)cnn2c1N.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn12.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn12.

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is IMWABSKCZJUPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S.C22H21FN6O3S.C21H20BrN5O2S.C20H20N6O3S2.C19H18BrN5O2S2/c1-15-14-33(31,32)11-10-28(15)23-20(16(2)30)21(24)29-22(26-23)19(12-25-29)17-8-9-27(13-17)18-6-4-3-5-7-18;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;22-18-19(14-7-10-30(28,29)11-8-14)25-21-17(12-24-27(21)20(18)23)15-6-9-26(13-15)16-4-2-1-3-5-16;1-13(27)17-18(21)26-19(23-20(17)24-5-8-31(28,29)9-6-24)16(10-22-26)14-2-4-25(11-14)15-3-7-30-12-15;20-16-17(12-3-7-29(26,27)8-4-12)23-19-15(9-22-25(19)18(16)21)13-1-5-24(10-13)14-2-6-28-11-14/h3-9,12-13,15H,10-11,14,24H2,1-2H3;2-7,12-13H,8-11,24H2,1H3;1-6,9,12-14H,7-8,10-11,23H2;2-4,7,10-12H,5-6,8-9,21H2,1H3;1-2,5-6,9-12H,3-4,7-8,21H2.

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2368.44 g/mol, XLogP of 14.92, 18 rotatable bonds, 5 hydrogen bond donors, and 43 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-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(3-methyl-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-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158745721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).