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

C28H34N8O3 — CID 161130209

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

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone (PubChem CID 161130209) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone
• PubChem CID: 161130209
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(CCO)CC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
• InChI: InChI=1S/C28H34N8O3/c1-28(2,3)26-34-33-25(39-26)24(38)14-20-16-36(11-12-37)10-8-18-13-19(5-6-22(18)20)23-7-9-29-27(32-23)31-21-15-30-35(4)17-21/h5-7,9,13,15,17,20,37H,8,10-12,14,16H2,1-4H3,(H,29,31,32)
• InChIKey: UMBSAZBBAGBUHV-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone?

The IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone (CID 161130209) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone.

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

The canonical SMILES for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(CCO)CC4CC(=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-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone?

The InChIKey is UMBSAZBBAGBUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-28(2,3)26-34-33-25(39-26)24(38)14-20-16-36(11-12-37)10-8-18-13-19(5-6-22(18)20)23-7-9-29-27(32-23)31-21-15-30-35(4)17-21/h5-7,9,13,15,17,20,37H,8,10-12,14,16H2,1-4H3,(H,29,31,32).

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

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone has a molecular weight of 530.63 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 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-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone is sourced from PubChem (CID 161130209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).