1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone

C58H75BrN18O4 — CID 157360426

About 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone

1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone (PubChem CID 157360426) has the molecular formula C58H75BrN18O4 and a molecular weight of 1168.26 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
• PubChem CID: 157360426
• Molecular Formula: C58H75BrN18O4
• Molecular Weight: 1168.26 g/mol
• Exact Mass: 1166.54
• IUPAC Name: 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
• SMILES: COCCBr.COCCN1CC[C@@H](CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
• InChI: InChI=1S/C29H37N9O2.C26H31N9O.C3H7BrO/c1-29(2,3)38-19-26(34-35-38)27(39)15-20-9-11-37(12-13-40-5)17-22-14-21(6-7-24(20)22)25-8-10-30-28(33-25)32-23-16-31-36(4)18-23;1-26(2,3)35-16-23(32-33-35)24(36)12-17-7-9-27-13-19-11-18(5-6-21(17)19)22-8-10-28-25(31-22)30-20-14-29-34(4)15-20;1-5-3-2-4/h6-8,10,14,16,18-20H,9,11-13,15,17H2,1-5H3,(H,30,32,33);5-6,8,10-11,14-17,27H,7,9,12-13H2,1-4H3,(H,28,30,31);2-3H2,1H3/t20-;17-;/m00./s1
• InChIKey: BIOPIFVVIAYINH-HEYCDYQBSA-N
• XLogP: 9.02
• TPSA: 240.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.26
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone?

The IUPAC name of 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone (CID 157360426) is 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone.

What is the SMILES notation for 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone?

The canonical SMILES for 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone is COCCBr.COCCN1CC[C@@H](CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.

What is the InChIKey of 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone?

The InChIKey is BIOPIFVVIAYINH-HEYCDYQBSA-N. The full InChI is InChI=1S/C29H37N9O2.C26H31N9O.C3H7BrO/c1-29(2,3)38-19-26(34-35-38)27(39)15-20-9-11-37(12-13-40-5)17-22-14-21(6-7-24(20)22)25-8-10-30-28(33-25)32-23-16-31-36(4)18-23;1-26(2,3)35-16-23(32-33-35)24(36)12-17-7-9-27-13-19-11-18(5-6-21(17)19)22-8-10-28-25(31-22)30-20-14-29-34(4)15-20;1-5-3-2-4/h6-8,10,14,16,18-20H,9,11-13,15,17H2,1-5H3,(H,30,32,33);5-6,8,10-11,14-17,27H,7,9,12-13H2,1-4H3,(H,28,30,31);2-3H2,1H3/t20-;17-;/m00./s1.

What are the key properties of 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone?

1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone has a molecular weight of 1168.26 g/mol, XLogP of 9.02, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 157360426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).