5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine

C38H54N4OSe — CID 167553409

About 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine

5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine (PubChem CID 167553409) has the molecular formula C38H54N4OSe and a molecular weight of 661.84 g/mol. Its IUPAC name is 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
• PubChem CID: 167553409
• Molecular Formula: C38H54N4OSe
• Molecular Weight: 661.84 g/mol
• Exact Mass: 662.35
• IUPAC Name: 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
• SMILES: CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)CC4)[se]3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1
• InChI: InChI=1S/C38H54N4OSe/c1-35(2,3)16-13-25-19-28(32(37(7,8)9)29(20-25)36(4,5)6)24-43-30-21-27(22-40-33(30)39)31-23-41-34(44-31)26-14-17-42(18-15-26)38(10,11)12/h19-23,26H,14-15,17-18,24H2,1-12H3,(H2,39,40)
• InChIKey: QQXUXZOYVMHFGD-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 64.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The IUPAC name of 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine (CID 167553409) is 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine.

What is the SMILES notation for 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The canonical SMILES for 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine is CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)CC4)[se]3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.

What is the InChIKey of 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The InChIKey is QQXUXZOYVMHFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4OSe/c1-35(2,3)16-13-25-19-28(32(37(7,8)9)29(20-25)36(4,5)6)24-43-30-21-27(22-40-33(30)39)31-23-41-34(44-31)26-14-17-42(18-15-26)38(10,11)12/h19-23,26H,14-15,17-18,24H2,1-12H3,(H2,39,40).

What are the key properties of 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine has a molecular weight of 661.84 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine is sourced from PubChem (CID 167553409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).