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

C28H34N8O2 — CID 147248040

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

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 147248040) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 147248040
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: CCN1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
• InChI: InChI=1S/C28H34N8O2/c1-6-36-12-10-18(14-24(37)25-33-26(38-34-25)28(2,3)4)22-8-7-19(13-20(22)16-36)23-9-11-29-27(32-23)31-21-15-30-35(5)17-21/h7-9,11,13,15,17-18H,6,10,12,14,16H2,1-5H3,(H,29,31,32)/t18-/m0/s1
• InChIKey: CMCSHSDJVCWUKM-SFHVURJKSA-N
• XLogP: 4.88
• TPSA: 114.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 147248040) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

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

The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is CCN1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.

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

The InChIKey is CMCSHSDJVCWUKM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-6-36-12-10-18(14-24(37)25-33-26(38-34-25)28(2,3)4)22-8-7-19(13-20(22)16-36)23-9-11-29-27(32-23)31-21-15-30-35(5)17-21/h7-9,11,13,15,17-18H,6,10,12,14,16H2,1-5H3,(H,29,31,32)/t18-/m0/s1.

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

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 514.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 147248040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).