[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C₂₃H₂₉N₅O₃S — CID 71208139

About [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 71208139) has the molecular formula C₂₃H₂₉N₅O₃S and a molecular weight of 455.58 g/mol. Its IUPAC name is [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
• PubChem CID: 71208139
• Molecular Formula: C₂₃H₂₉N₅O₃S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.20
• IUPAC Name: [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCC(N(C)C)C4)c3n2)cc1
• InChI: InChI=1S/C23H29N5O3S/c1-15(2)32(30,31)18-9-7-16(8-10-18)20-13-25-22-21(26-20)19(12-24-22)23(29)28-11-5-6-17(14-28)27(3)4/h7-10,12-13,15,17H,5-6,11,14H2,1-4H3,(H,24,25)
• InChIKey: YUWBWFYQFXRHTF-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?

The IUPAC name of [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 71208139) is [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

What is the SMILES notation for [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?

The canonical SMILES for [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCC(N(C)C)C4)c3n2)cc1.

What is the InChIKey of [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?

The InChIKey is YUWBWFYQFXRHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15(2)32(30,31)18-9-7-16(8-10-18)20-13-25-22-21(26-20)19(12-24-22)23(29)28-11-5-6-17(14-28)27(3)4/h7-10,12-13,15,17H,5-6,11,14H2,1-4H3,(H,24,25).

What are the key properties of [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?

[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 455.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 71208139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71208139 — identifiers, structure, computed properties (public domain)

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