tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C76H106B2BrClN18O10 — CID 161092287

About tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161092287) has the molecular formula C76H106B2BrClN18O10 and a molecular weight of 1568.78 g/mol. Its IUPAC name is tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161092287
• Molecular Formula: C76H106B2BrClN18O10
• Molecular Weight: 1568.78 g/mol
• Exact Mass: 1566.74
• IUPAC Name: tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(Br)cc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.CCn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C32H41N9O3.C23H31BrN4O3.C12H24B2O4.C9H10ClN5/c1-8-40-19-24(17-34-40)35-29-33-13-11-26(36-29)22-9-10-25-21(16-28(42)27-20-41(38-37-27)31(2,3)4)12-14-39(18-23(25)15-22)30(43)44-32(5,6)7;1-22(2,3)28-14-19(25-26-28)20(29)12-15-9-10-27(21(30)31-23(4,5)6)13-16-11-17(24)7-8-18(15)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-15-6-7(5-12-15)13-9-11-4-3-8(10)14-9/h9-11,13,15,17,19-21H,8,12,14,16,18H2,1-7H3,(H,33,35,36);7-8,11,14-15H,9-10,12-13H2,1-6H3;1-8H3;3-6H,2H2,1H3,(H,11,13,14)
• InChIKey: UHINBXBPOBIGDH-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 302.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.78
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161092287) is tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCC(CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(Br)cc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.CCn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is UHINBXBPOBIGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O3.C23H31BrN4O3.C12H24B2O4.C9H10ClN5/c1-8-40-19-24(17-34-40)35-29-33-13-11-26(36-29)22-9-10-25-21(16-28(42)27-20-41(38-37-27)31(2,3)4)12-14-39(18-23(25)15-22)30(43)44-32(5,6)7;1-22(2,3)28-14-19(25-26-28)20(29)12-15-9-10-27(21(30)31-23(4,5)6)13-16-11-17(24)7-8-18(15)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-15-6-7(5-12-15)13-9-11-4-3-8(10)14-9/h9-11,13,15,17,19-21H,8,12,14,16,18H2,1-7H3,(H,33,35,36);7-8,11,14-15H,9-10,12-13H2,1-6H3;1-8H3;3-6H,2H2,1H3,(H,11,13,14).

What are the key properties of tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1568.78 g/mol, XLogP of 15.58, 14 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-ethylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161092287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).