1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate

C62H77F3N16O9S — CID 159385339

About 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 159385339) has the molecular formula C62H77F3N16O9S and a molecular weight of 1279.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate
• PubChem CID: 159385339
• Molecular Formula: C62H77F3N16O9S
• Molecular Weight: 1279.46 g/mol
• Exact Mass: 1278.57
• IUPAC Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate
• SMILES: C.Cn1cc(Nc2nccc(-c3ccc4c(c3)CN([C@H]3CCOC3)CC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.O=S(=O)(O[C@@H]1CCOC1)C(F)(F)F
• InChI: InChI=1S/C30H36N8O3.C26H30N8O2.C5H7F3O4S.CH4/c1-30(2,3)28-36-35-27(41-28)26(39)14-19-8-11-38(23-9-12-40-18-23)16-21-13-20(5-6-24(19)21)25-7-10-31-29(34-25)33-22-15-32-37(4)17-22;1-26(2,3)24-33-32-23(36-24)22(35)12-16-7-9-27-13-18-11-17(5-6-20(16)18)21-8-10-28-25(31-21)30-19-14-29-34(4)15-19;6-5(7,8)13(9,10)12-4-1-2-11-3-4;/h5-7,10,13,15,17,19,23H,8-9,11-12,14,16,18H2,1-4H3,(H,31,33,34);5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31);4H,1-3H2;1H4/t19-,23-;16-;4-;/m001./s1
• InChIKey: LLKPJZIMDJOMKG-SATMVFLSSA-N
• XLogP: 10.08
• TPSA: 300.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.46
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate?

The IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate (CID 159385339) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate.

What is the SMILES notation for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate?

The canonical SMILES for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate is C.Cn1cc(Nc2nccc(-c3ccc4c(c3)CN([C@H]3CCOC3)CC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.O=S(=O)(O[C@@H]1CCOC1)C(F)(F)F.

What is the InChIKey of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate?

The InChIKey is LLKPJZIMDJOMKG-SATMVFLSSA-N. The full InChI is InChI=1S/C30H36N8O3.C26H30N8O2.C5H7F3O4S.CH4/c1-30(2,3)28-36-35-27(41-28)26(39)14-19-8-11-38(23-9-12-40-18-23)16-21-13-20(5-6-24(19)21)25-7-10-31-29(34-25)33-22-15-32-37(4)17-22;1-26(2,3)24-33-32-23(36-24)22(35)12-16-7-9-27-13-18-11-17(5-6-20(16)18)21-8-10-28-25(31-21)30-19-14-29-34(4)15-19;6-5(7,8)13(9,10)12-4-1-2-11-3-4;/h5-7,10,13,15,17,19,23H,8-9,11-12,14,16,18H2,1-4H3,(H,31,33,34);5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31);4H,1-3H2;1H4/t19-,23-;16-;4-;/m001./s1.

What are the key properties of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate?

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 1279.46 g/mol, XLogP of 10.08, 15 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;methane;[(3R)-oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159385339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).