1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C90H111N27O6 — CID 160744059

About 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 160744059) has the molecular formula C90H111N27O6 and a molecular weight of 1667.06 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 160744059
• Molecular Formula: C90H111N27O6
• Molecular Weight: 1667.06 g/mol
• Exact Mass: 1665.92
• IUPAC Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
• InChI: InChI=1S/3C30H37N9O2/c3*1-5-38-16-23(14-32-38)33-29-31-10-8-26(34-29)21-6-7-25-20(9-11-37(15-22(25)12-21)24-18-41-19-24)13-28(40)27-17-39(36-35-27)30(2,3)4/h3*6-8,10,12,14,16-17,20,24H,5,9,11,13,15,18-19H2,1-4H3,(H,31,33,34)/t2*20-;/m10./s1
• InChIKey: RVYRWIKQIUCEQT-DCSCKUOQSA-N
• XLogP: 13.23
• TPSA: 347.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.06
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

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

The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 160744059) is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

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

The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.

What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The InChIKey is RVYRWIKQIUCEQT-DCSCKUOQSA-N. The full InChI is InChI=1S/3C30H37N9O2/c3*1-5-38-16-23(14-32-38)33-29-31-10-8-26(34-29)21-6-7-25-20(9-11-37(15-22(25)12-21)24-18-41-19-24)13-28(40)27-17-39(36-35-27)30(2,3)4/h3*6-8,10,12,14,16-17,20,24H,5,9,11,13,15,18-19H2,1-4H3,(H,31,33,34)/t2*20-;/m10./s1.

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

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 1667.06 g/mol, XLogP of 13.23, 24 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5R)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 160744059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).