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

C59H72N16O6 — CID 157266550

About tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone (PubChem CID 157266550) has the molecular formula C59H72N16O6 and a molecular weight of 1101.33 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
• PubChem CID: 157266550
• Molecular Formula: C59H72N16O6
• Molecular Weight: 1101.33 g/mol
• Exact Mass: 1100.58
• IUPAC Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
• SMILES: Cc1c(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C.Cc1c(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C
• InChI: InChI=1S/C32H40N8O4.C27H32N8O2/c1-19-25(17-34-39(19)8)36-29-33-13-11-24(35-29)21-9-10-23-20(16-26(41)27-37-28(44-38-27)31(2,3)4)12-14-40(18-22(23)15-21)30(42)43-32(5,6)7;1-16-22(15-30-35(16)5)32-26-29-11-9-21(31-26)18-6-7-20-17(8-10-28-14-19(20)12-18)13-23(36)24-33-25(37-34-24)27(2,3)4/h9-11,13,15,17,20H,12,14,16,18H2,1-8H3,(H,33,35,36);6-7,9,11-12,15,17,28H,8,10,13-14H2,1-5H3,(H,29,31,32)/t20-;17-/m00/s1
• InChIKey: AYBGRZYXZKKSLL-IGEPXSOLSA-N
• XLogP: 10.57
• TPSA: 264.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.33
LogP ≤ 5	10.57
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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone (CID 157266550) is tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone is Cc1c(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C.Cc1c(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C.

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

The InChIKey is AYBGRZYXZKKSLL-IGEPXSOLSA-N. The full InChI is InChI=1S/C32H40N8O4.C27H32N8O2/c1-19-25(17-34-39(19)8)36-29-33-13-11-24(35-29)21-9-10-23-20(16-26(41)27-37-28(44-38-27)31(2,3)4)12-14-40(18-22(23)15-21)30(42)43-32(5,6)7;1-16-22(15-30-35(16)5)32-26-29-11-9-21(31-26)18-6-7-20-17(8-10-28-14-19(20)12-18)13-23(36)24-33-25(37-34-24)27(2,3)4/h9-11,13,15,17,20H,12,14,16,18H2,1-8H3,(H,33,35,36);6-7,9,11-12,15,17,28H,8,10,13-14H2,1-5H3,(H,29,31,32)/t20-;17-/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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone has a molecular weight of 1101.33 g/mol, XLogP of 10.57, 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-[(1,5-dimethylpyrazol-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-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 157266550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).