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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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

C93H88N24O12S4 — CID 159957398

About 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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

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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 159957398) has the molecular formula C93H88N24O12S4 and a molecular weight of 1862.15 g/mol. Its IUPAC name is 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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: 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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: 159957398
• Molecular Formula: C93H88N24O12S4
• Molecular Weight: 1862.15 g/mol
• Exact Mass: 1860.59
• IUPAC Name: 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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: C#Cc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(N5CCS(=O)(=O)CC5)nc34)cn2)cc1.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)cc3)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/C25H22N6O3S.C24H23N5O3S.C22H21N7O3S.C22H22N6O3S/c1-3-17-4-6-18(7-5-17)21-9-8-19(14-27-21)20-15-28-31-23(26)22(16(2)32)25(29-24(20)31)30-10-12-35(33,34)13-11-30;1-16(30)21-22(25)29-23(27-24(21)28-11-13-33(31,32)14-12-28)20(15-26-29)19-9-7-18(8-10-19)17-5-3-2-4-6-17;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/h1,4-9,14-15H,10-13,26H2,2H3;2-10,15H,11-14,25H2,1H3;2-6,11-13H,7-10,23H2,1H3;2,4-7,12-13H,3,8-11,23H2,1H3
• InChIKey: OCWULKTVSBJNCO-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 494.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.15
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 159957398) is 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 C#Cc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(N5CCS(=O)(=O)CC5)nc34)cn2)cc1.CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)cc3)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 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 OCWULKTVSBJNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S.C24H23N5O3S.C22H21N7O3S.C22H22N6O3S/c1-3-17-4-6-18(7-5-17)21-9-8-19(14-27-21)20-15-28-31-23(26)22(16(2)32)25(29-24(20)31)30-10-12-35(33,34)13-11-30;1-16(30)21-22(25)29-23(27-24(21)28-11-13-33(31,32)14-12-28)20(15-26-29)19-9-7-18(8-10-19)17-5-3-2-4-6-17;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/h1,4-9,14-15H,10-13,26H2,2H3;2-10,15H,11-14,25H2,1H3;2-6,11-13H,7-10,23H2,1H3;2,4-7,12-13H,3,8-11,23H2,1H3.

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

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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 1862.15 g/mol, XLogP of 9.57, 16 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)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 159957398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).