2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine

C30H42N8O2S — CID 160537107

About 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine

2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine (PubChem CID 160537107) has the molecular formula C30H42N8O2S and a molecular weight of 578.79 g/mol. Its IUPAC name is 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine
• PubChem CID: 160537107
• Molecular Formula: C30H42N8O2S
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.32
• IUPAC Name: 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine
• SMILES: NCC(=O)c1cccc(N)n1.Nc1cccc(-c2nnc3n2CCCC3)n1.O=C1CCCCC1.S=C1CCCCC1
• InChI: InChI=1S/C11H13N5.C7H9N3O.C6H10O.C6H10S/c12-9-5-3-4-8(13-9)11-15-14-10-6-1-2-7-16(10)11;8-4-6(11)5-2-1-3-7(9)10-5;2*7-6-4-2-1-3-5-6/h3-5H,1-2,6-7H2,(H2,12,13);1-3H,4,8H2,(H2,9,10);2*1-5H2
• InChIKey: QWHKUHJNDZQMSC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 168.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine?

The IUPAC name of 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine (CID 160537107) is 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine.

What is the SMILES notation for 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine?

The canonical SMILES for 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine is NCC(=O)c1cccc(N)n1.Nc1cccc(-c2nnc3n2CCCC3)n1.O=C1CCCCC1.S=C1CCCCC1.

What is the InChIKey of 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine?

The InChIKey is QWHKUHJNDZQMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5.C7H9N3O.C6H10O.C6H10S/c12-9-5-3-4-8(13-9)11-15-14-10-6-1-2-7-16(10)11;8-4-6(11)5-2-1-3-7(9)10-5;2*7-6-4-2-1-3-5-6/h3-5H,1-2,6-7H2,(H2,12,13);1-3H,4,8H2,(H2,9,10);2*1-5H2.

What are the key properties of 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine?

2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine has a molecular weight of 578.79 g/mol, XLogP of 4.90, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(6-amino-2-pyridinyl)ethanone;cyclohexanethione;cyclohexanone;6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 160537107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).