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

C19H26N6O3S — CID 174973938

IUPAC2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde
SMILESCN(CC=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(S(C)(=O)=O)cc3)n2)C1
InChIInChI=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
InChIKeyYYNJGKLBAWGQFC-MRXNPFEDSA-N
MW418.52 g/mol
LogP1.23
Rot. Bonds8

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 Name2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde
PubChem CID174973938
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde
SMILESCN(CC=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(S(C)(=O)=O)cc3)n2)C1
InChIInChI=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
InChIKeyYYNJGKLBAWGQFC-MRXNPFEDSA-N
XLogP1.23
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).