[(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium

C18H26N7O2+ — CID 160773946

About [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium

[(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium (PubChem CID 160773946) has the molecular formula C18H26N7O2+ and a molecular weight of 372.45 g/mol. Its IUPAC name is [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium.

Molecular Properties

• Compound Name: [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium
• PubChem CID: 160773946
• Molecular Formula: C18H26N7O2+
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.21
• IUPAC Name: [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium
• SMILES: Cc1nc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H]([OH2+])C(C)(C)C3)n2)no1
• InChI: InChI=1S/C18H25N7O2/c1-11-22-15(25-27-11)6-7-20-17-21-10-12(9-19)16(24-17)23-13-4-5-14(26)18(2,3)8-13/h10,13-14,26H,4-8H2,1-3H3,(H2,20,21,23,24)/p+1/t13-,14+/m1/s1
• InChIKey: RZRQKEFLTGIQAT-KGLIPLIRSA-O
• XLogP: 1.78
• TPSA: 135.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.45
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium?

The IUPAC name of [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium (CID 160773946) is [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium.

What is the SMILES notation for [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium?

The canonical SMILES for [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium is Cc1nc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H]([OH2+])C(C)(C)C3)n2)no1.

What is the InChIKey of [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium?

The InChIKey is RZRQKEFLTGIQAT-KGLIPLIRSA-O. The full InChI is InChI=1S/C18H25N7O2/c1-11-22-15(25-27-11)6-7-20-17-21-10-12(9-19)16(24-17)23-13-4-5-14(26)18(2,3)8-13/h10,13-14,26H,4-8H2,1-3H3,(H2,20,21,23,24)/p+1/t13-,14+/m1/s1.

What are the key properties of [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium?

[(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium has a molecular weight of 372.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-4-[[5-cyano-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium is sourced from PubChem (CID 160773946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).