tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane

C66H92BrClN14O8 — CID 157428493

About tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane

tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane (PubChem CID 157428493) has the molecular formula C66H92BrClN14O8 and a molecular weight of 1324.91 g/mol. Its IUPAC name is tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane.

Molecular Properties

• Compound Name: tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane
• PubChem CID: 157428493
• Molecular Formula: C66H92BrClN14O8
• Molecular Weight: 1324.91 g/mol
• Exact Mass: 1322.61
• IUPAC Name: tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane
• SMILES: CC.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C(CC(=O)N2CC(OC(C)(C)C)C2)C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4CC(=O)N3CC(OC(C)(C)C)C3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C32H43N7O4.C24H35BrN2O4.C8H8ClN5.C2H6/c1-31(2,3)42-25-19-39(20-25)28(40)15-23-17-38(30(41)43-32(4,5)6)13-11-21-14-22(8-9-26(21)23)27-10-12-33-29(36-27)35-24-16-34-37(7)18-24;1-23(2,3)30-19-14-27(15-19)21(28)12-17-13-26(22(29)31-24(4,5)6)10-9-16-11-18(25)7-8-20(16)17;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;1-2/h8-10,12,14,16,18,23,25H,11,13,15,17,19-20H2,1-7H3,(H,33,35,36);7-8,11,17,19H,9-10,12-15H2,1-6H3;2-5H,1H3,(H,10,12,13);1-2H3
• InChIKey: BQGASNUPRHAULR-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 229.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.91
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane?

The IUPAC name of tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane (CID 157428493) is tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane.

What is the SMILES notation for tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane?

The canonical SMILES for tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane is CC.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C(CC(=O)N2CC(OC(C)(C)C)C2)C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4CC(=O)N3CC(OC(C)(C)C)C3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane?

The InChIKey is BQGASNUPRHAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O4.C24H35BrN2O4.C8H8ClN5.C2H6/c1-31(2,3)42-25-19-39(20-25)28(40)15-23-17-38(30(41)43-32(4,5)6)13-11-21-14-22(8-9-26(21)23)27-10-12-33-29(36-27)35-24-16-34-37(7)18-24;1-23(2,3)30-19-14-27(15-19)21(28)12-17-13-26(22(29)31-24(4,5)6)10-9-16-11-18(25)7-8-20(16)17;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;1-2/h8-10,12,14,16,18,23,25H,11,13,15,17,19-20H2,1-7H3,(H,33,35,36);7-8,11,17,19H,9-10,12-15H2,1-6H3;2-5H,1H3,(H,10,12,13);1-2H3.

What are the key properties of tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane?

tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane has a molecular weight of 1324.91 g/mol, XLogP of 12.29, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane is sourced from PubChem (CID 157428493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).