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

C19H28N7O3+ — CID 159062449

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

[(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium (PubChem CID 159062449) has the molecular formula C19H28N7O3+ and a molecular weight of 402.48 g/mol. Its IUPAC name is [(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium.

Molecular Properties

• Compound Name: [(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium
• PubChem CID: 159062449
• Molecular Formula: C19H28N7O3+
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.22
• IUPAC Name: [(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium
• SMILES: COCc1noc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H]([OH2+])C(C)(C)C3)n2)n1
• InChI: InChI=1S/C19H27N7O3/c1-19(2)8-13(4-5-14(19)27)23-17-12(9-20)10-22-18(25-17)21-7-6-16-24-15(11-28-3)26-29-16/h10,13-14,27H,4-8,11H2,1-3H3,(H2,21,22,23,25)/p+1/t13-,14+/m1/s1
• InChIKey: JYQGAQLNBWJHKQ-KGLIPLIRSA-O
• XLogP: 1.62
• TPSA: 144.68 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	402.48
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium?

The IUPAC name of [(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium (CID 159062449) is [(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium.

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

The canonical SMILES for [(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium is COCc1noc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H]([OH2+])C(C)(C)C3)n2)n1.

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

The InChIKey is JYQGAQLNBWJHKQ-KGLIPLIRSA-O. The full InChI is InChI=1S/C19H27N7O3/c1-19(2)8-13(4-5-14(19)27)23-17-12(9-20)10-22-18(25-17)21-7-6-16-24-15(11-28-3)26-29-16/h10,13-14,27H,4-8,11H2,1-3H3,(H2,21,22,23,25)/p+1/t13-,14+/m1/s1.

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

[(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium has a molecular weight of 402.48 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-4-[[5-cyano-2-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]amino]-2,2-dimethylcyclohexyl]oxidanium is sourced from PubChem (CID 159062449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).