1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C85H88N26O13S4 — CID 158650961

About 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 158650961) has the molecular formula C85H88N26O13S4 and a molecular weight of 1810.08 g/mol. Its IUPAC name is 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-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-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 158650961
• Molecular Formula: C85H88N26O13S4
• Molecular Weight: 1810.08 g/mol
• Exact Mass: 1808.59
• IUPAC Name: 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccn(C)c4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4cccnc4)c3)cnn2c1N.COc1ncc(-c2cnn3c(N)c(C(C)=O)c(N4CCS(=O)(=O)CC4)nc23)cc1C
• InChI: InChI=1S/C23H22N6O3S.C22H23N7O3S.C21H21N7O3S.C19H22N6O4S/c1-15(30)20-21(24)29-22(27-23(20)28-9-11-33(31,32)12-10-28)18(14-26-29)17-7-8-19(25-13-17)16-5-3-2-4-6-16;1-14(30)19-20(23)29-21(26-22(19)28-7-9-33(31,32)10-8-28)17(12-25-29)15-3-4-18(24-11-15)16-5-6-27(2)13-16;1-14(29)18-19(22)28-20(25-21(18)26-7-9-32(30,31)10-8-26)17(12-24-28)15-4-6-27(13-15)16-3-2-5-23-11-16;1-11-8-13(9-21-19(11)29-3)14-10-22-25-16(20)15(12(2)26)18(23-17(14)25)24-4-6-30(27,28)7-5-24/h2-8,13-14H,9-12,24H2,1H3;3-6,11-13H,7-10,23H2,1-2H3;2-6,11-13H,7-10,22H2,1H3;8-10H,4-7,20H2,1-3H3
• InChIKey: IBNXMOWXCBCUDP-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 513.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.08
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-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-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 158650961) is 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-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-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-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-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccn(C)c4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4cccnc4)c3)cnn2c1N.COc1ncc(-c2cnn3c(N)c(C(C)=O)c(N4CCS(=O)(=O)CC4)nc23)cc1C.

What is the InChIKey of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is IBNXMOWXCBCUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S.C22H23N7O3S.C21H21N7O3S.C19H22N6O4S/c1-15(30)20-21(24)29-22(27-23(20)28-9-11-33(31,32)12-10-28)18(14-26-29)17-7-8-19(25-13-17)16-5-3-2-4-6-16;1-14(30)19-20(23)29-21(26-22(19)28-7-9-33(31,32)10-8-28)17(12-25-29)15-3-4-18(24-11-15)16-5-6-27(2)13-16;1-14(29)18-19(22)28-20(25-21(18)26-7-9-32(30,31)10-8-26)17(12-24-28)15-4-6-27(13-15)16-3-2-5-23-11-16;1-11-8-13(9-21-19(11)29-3)14-10-22-25-16(20)15(12(2)26)18(23-17(14)25)24-4-6-30(27,28)7-5-24/h2-8,13-14H,9-12,24H2,1H3;3-6,11-13H,7-10,23H2,1-2H3;2-6,11-13H,7-10,22H2,1H3;8-10H,4-7,20H2,1-3H3.

What are the key properties of 1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 1810.08 g/mol, XLogP of 7.02, 16 rotatable bonds, 4 hydrogen bond donors, and 39 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-(6-methoxy-5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(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-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 158650961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).