2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde

C₁₉H₂₆N₆O₃S — CID 174973938

About 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde

2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde (PubChem CID 174973938) has the molecular formula C₁₉H₂₆N₆O₃S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde.

Molecular Properties

• Compound Name: 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde
• PubChem CID: 174973938
• Molecular Formula: C₁₉H₂₆N₆O₃S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.18
• IUPAC Name: 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde
• SMILES: CN(CC=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(S(C)(=O)=O)cc3)n2)C1
• InChI: InChI=1S/C19H26N6O3S/c1-24(10-11-26)23-16-4-3-9-25(14-16)19-13-20-12-18(22-19)21-15-5-7-17(8-6-15)29(2,27)28/h5-8,11-13,16,23H,3-4,9-10,14H2,1-2H3,(H,21,22)/t16-/m1/s1
• InChIKey: YYNJGKLBAWGQFC-MRXNPFEDSA-N
• XLogP: 1.23
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde?

The IUPAC name of 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde (CID 174973938) is 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde.

What is the SMILES notation for 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde?

The canonical SMILES for 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde is CN(CC=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(S(C)(=O)=O)cc3)n2)C1.

What is the InChIKey of 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde?

The InChIKey is YYNJGKLBAWGQFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-24(10-11-26)23-16-4-3-9-25(14-16)19-13-20-12-18(22-19)21-15-5-7-17(8-6-15)29(2,27)28/h5-8,11-13,16,23H,3-4,9-10,14H2,1-2H3,(H,21,22)/t16-/m1/s1.

What are the key properties of 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde?

2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde has a molecular weight of 418.52 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde is sourced from PubChem (CID 174973938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174973938 — identifiers, structure, computed properties (public domain)

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