1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C28H34N10O2 — CID 157237037

About 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 157237037) has the molecular formula C28H34N10O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 157237037
• Molecular Formula: C28H34N10O2
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: Cn1cc(Nc2ncnc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
• InChI: InChI=1S/C28H34N10O2/c1-28(2,3)38-14-24(34-35-38)25(39)10-18-7-8-37(22-15-40-16-22)12-20-9-19(5-6-23(18)20)26-29-17-30-27(33-26)32-21-11-31-36(4)13-21/h5-6,9,11,13-14,17-18,22H,7-8,10,12,15-16H2,1-4H3,(H,29,30,32,33)/t18-/m0/s1
• InChIKey: AUTFSQOMSINOPA-SFHVURJKSA-N
• XLogP: 3.32
• TPSA: 128.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 157237037) is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is Cn1cc(Nc2ncnc(-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-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The InChIKey is AUTFSQOMSINOPA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34N10O2/c1-28(2,3)38-14-24(34-35-38)25(39)10-18-7-8-37(22-15-40-16-22)12-20-9-19(5-6-23(18)20)26-29-17-30-27(33-26)32-21-11-31-36(4)13-21/h5-6,9,11,13-14,17-18,22H,7-8,10,12,15-16H2,1-4H3,(H,29,30,32,33)/t18-/m0/s1.

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

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 542.65 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 157237037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).