1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C31H38N8O3 — CID 146739588

About 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 146739588) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 146739588
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: CCn1cc(Nc2nccc(-c3ccc4c(c3)CN([C@@H]3CCOC3)CC[C@@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
• InChI: InChI=1S/C31H38N8O3/c1-5-39-18-23(16-33-39)34-30-32-11-8-26(35-30)21-6-7-25-20(15-27(40)28-36-37-29(42-28)31(2,3)4)9-12-38(17-22(25)14-21)24-10-13-41-19-24/h6-8,11,14,16,18,20,24H,5,9-10,12-13,15,17,19H2,1-4H3,(H,32,34,35)/t20-,24-/m1/s1
• InChIKey: RKEFRNYNVFXHSJ-HYBUGGRVSA-N
• XLogP: 5.14
• TPSA: 124.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 146739588) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

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

The canonical SMILES for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is CCn1cc(Nc2nccc(-c3ccc4c(c3)CN([C@@H]3CCOC3)CC[C@@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.

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

The InChIKey is RKEFRNYNVFXHSJ-HYBUGGRVSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-5-39-18-23(16-33-39)34-30-32-11-8-26(35-30)21-6-7-25-20(15-27(40)28-36-37-29(42-28)31(2,3)4)9-12-38(17-22(25)14-21)24-10-13-41-19-24/h6-8,11,14,16,18,20,24H,5,9-10,12-13,15,17,19H2,1-4H3,(H,32,34,35)/t20-,24-/m1/s1.

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

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 570.70 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3R)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 146739588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).