1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one

C62H78N18O5 — CID 157372244

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

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one (PubChem CID 157372244) has the molecular formula C62H78N18O5 and a molecular weight of 1155.43 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one.

Molecular Properties

• Compound Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one
• PubChem CID: 157372244
• Molecular Formula: C62H78N18O5
• Molecular Weight: 1155.43 g/mol
• Exact Mass: 1154.64
• IUPAC Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one
• SMILES: CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.O=C1COC1
• InChI: InChI=1S/C31H39N9O2.C28H35N9O.C3H4O2/c1-20(2)39-16-24(14-33-39)34-30-32-10-8-27(35-30)22-6-7-26-21(9-11-38(15-23(26)12-22)25-18-42-19-25)13-29(41)28-17-40(37-36-28)31(3,4)5;1-18(2)36-16-22(15-31-36)32-27-30-11-9-24(33-27)20-6-7-23-19(8-10-29-14-21(23)12-20)13-26(38)25-17-37(35-34-25)28(3,4)5;4-3-1-5-2-3/h6-8,10,12,14,16-17,20-21,25H,9,11,13,15,18-19H2,1-5H3,(H,32,34,35);6-7,9,11-12,15-19,29H,8,10,13-14H2,1-5H3,(H,30,32,33);1-2H2/t21-;19-;/m00./s1
• InChIKey: BJXBZLWNFICGOE-HHHYAPPBSA-N
• XLogP: 9.42
• TPSA: 257.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.43
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one (CID 157372244) is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one.

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

The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one is CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.O=C1COC1.

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

The InChIKey is BJXBZLWNFICGOE-HHHYAPPBSA-N. The full InChI is InChI=1S/C31H39N9O2.C28H35N9O.C3H4O2/c1-20(2)39-16-24(14-33-39)34-30-32-10-8-27(35-30)22-6-7-26-21(9-11-38(15-23(26)12-22)25-18-42-19-25)13-29(41)28-17-40(37-36-28)31(3,4)5;1-18(2)36-16-22(15-31-36)32-27-30-11-9-24(33-27)20-6-7-23-19(8-10-29-14-21(23)12-20)13-26(38)25-17-37(35-34-25)28(3,4)5;4-3-1-5-2-3/h6-8,10,12,14,16-17,20-21,25H,9,11,13,15,18-19H2,1-5H3,(H,32,34,35);6-7,9,11-12,15-19,29H,8,10,13-14H2,1-5H3,(H,30,32,33);1-2H2/t21-;19-;/m00./s1.

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

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one has a molecular weight of 1155.43 g/mol, XLogP of 9.42, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxetan-3-one is sourced from PubChem (CID 157372244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).