4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C91H86N26O12S4 — CID 158633222

About 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 158633222) has the molecular formula C91H86N26O12S4 and a molecular weight of 1864.13 g/mol. Its IUPAC name is 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 158633222
• Molecular Formula: C91H86N26O12S4
• Molecular Weight: 1864.13 g/mol
• Exact Mass: 1862.58
• IUPAC Name: 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccc(C#N)cc4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(C4=CCC=C4)nc3)cnn2c1N
• InChI: InChI=1S/C24H21N7O3S.C23H22N6O3S.C22H21N7O3S.C22H22N6O3S/c1-15(32)21-22(26)31-23(29-24(21)30-8-10-35(33,34)11-9-30)19(14-28-31)18-6-7-20(27-13-18)17-4-2-16(12-25)3-5-17;1-15(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(27-22(19)28-7-9-33(31,32)10-8-28)17(13-26-29)15-4-5-18(25-12-15)16-3-2-6-24-11-16;1-14(29)19-20(23)28-21(26-22(19)27-8-10-32(30,31)11-9-27)17(13-25-28)16-6-7-18(24-12-16)15-4-2-3-5-15/h2-7,13-14H,8-11,26H2,1H3;2-8,13-14H,9-12,24H2,1H3;2-6,11-13H,7-10,23H2,1H3;2,4-7,12-13H,3,8-11,23H2,1H3
• InChIKey: HZLIEVODBJYADK-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 530.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.13
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 158633222) is 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccc(C#N)cc4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(C4=CCC=C4)nc3)cnn2c1N.

What is the InChIKey of 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is HZLIEVODBJYADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3S.C23H22N6O3S.C22H21N7O3S.C22H22N6O3S/c1-15(32)21-22(26)31-23(29-24(21)30-8-10-35(33,34)11-9-30)19(14-28-31)18-6-7-20(27-13-18)17-4-2-16(12-25)3-5-17;1-15(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(27-22(19)28-7-9-33(31,32)10-8-28)17(13-26-29)15-4-5-18(25-12-15)16-3-2-6-24-11-16;1-14(29)19-20(23)28-21(26-22(19)27-8-10-32(30,31)11-9-27)17(13-25-28)16-6-7-18(24-12-16)15-4-2-3-5-15/h2-7,13-14H,8-11,26H2,1H3;2-8,13-14H,9-12,24H2,1H3;2-6,11-13H,7-10,23H2,1H3;2,4-7,12-13H,3,8-11,23H2,1H3.

What are the key properties of 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 1864.13 g/mol, XLogP of 8.85, 16 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-acetyl-7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile;1-[7-amino-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)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-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 158633222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).