tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone

C57H68N16O6 — CID 159839867

About tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone

tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone (PubChem CID 159839867) has the molecular formula C57H68N16O6 and a molecular weight of 1073.28 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
• PubChem CID: 159839867
• Molecular Formula: C57H68N16O6
• Molecular Weight: 1073.28 g/mol
• Exact Mass: 1072.55
• IUPAC Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1
• InChI: InChI=1S/C31H38N8O4.C26H30N8O2/c1-30(2,3)27-36-26(37-43-27)25(40)15-19-11-13-39(29(41)42-31(4,5)6)17-21-14-20(8-9-23(19)21)24-10-12-32-28(35-24)34-22-16-33-38(7)18-22;1-26(2,3)24-32-23(33-36-24)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/h8-10,12,14,16,18-19H,11,13,15,17H2,1-7H3,(H,32,34,35);5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31)/t19-;16-/m00/s1
• InChIKey: NONSONCNOHYBDL-NFHJCDCDSA-N
• XLogP: 9.95
• TPSA: 264.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.28
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone (CID 159839867) is tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone.

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

The canonical SMILES for tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.

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

The InChIKey is NONSONCNOHYBDL-NFHJCDCDSA-N. The full InChI is InChI=1S/C31H38N8O4.C26H30N8O2/c1-30(2,3)27-36-26(37-43-27)25(40)15-19-11-13-39(29(41)42-31(4,5)6)17-21-14-20(8-9-23(19)21)24-10-12-32-28(35-24)34-22-16-33-38(7)18-22;1-26(2,3)24-32-23(33-36-24)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/h8-10,12,14,16,18-19H,11,13,15,17H2,1-7H3,(H,32,34,35);5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31)/t19-;16-/m00/s1.

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

tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone has a molecular weight of 1073.28 g/mol, XLogP of 9.95, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 159839867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).