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

C₂₅H₂₂N₆O₃S — CID 88579209

About 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-[6-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 88579209) has the molecular formula C₂₅H₂₂N₆O₃S and a molecular weight of 486.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 88579209
• Molecular Formula: C₂₅H₂₂N₆O₃S
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.15
• IUPAC Name: 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
• SMILES: C#Cc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(N5CCS(=O)(=O)CC5)nc34)cn2)cc1
• InChI: InChI=1S/C25H22N6O3S/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/h1,4-9,14-15H,10-13,26H2,2H3
• InChIKey: XLKOFUDUXQOTQK-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 123.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 88579209) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#Cc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(N5CCS(=O)(=O)CC5)nc34)cn2)cc1.

What is the InChIKey of 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?

The InChIKey is XLKOFUDUXQOTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/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/h1,4-9,14-15H,10-13,26H2,2H3.

What are the key properties of 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-[6-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 486.56 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-ethynylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 88579209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88579209 — identifiers, structure, computed properties (public domain)

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