tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine

C64H81ClN16O8 — CID 159738525

About tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine

tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine (PubChem CID 159738525) has the molecular formula C64H81ClN16O8 and a molecular weight of 1237.91 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine
• PubChem CID: 159738525
• Molecular Formula: C64H81ClN16O8
• Molecular Weight: 1237.91 g/mol
• Exact Mass: 1236.61
• IUPAC Name: tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ccnc(Cl)n3)cc2C1.Cc1c(N)cnn1C.Cc1c(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C
• InChI: InChI=1S/C32H40N8O4.C27H32ClN5O4.C5H9N3/c1-19-25(17-34-39(19)8)36-29-33-13-11-24(35-29)21-9-10-23-20(16-26(41)27-37-28(44-38-27)31(2,3)4)12-14-40(18-22(23)15-21)30(42)43-32(5,6)7;1-26(2,3)23-31-22(32-37-23)21(34)14-16-10-12-33(25(35)36-27(4,5)6)15-18-13-17(7-8-19(16)18)20-9-11-29-24(28)30-20;1-4-5(6)3-7-8(4)2/h9-11,13,15,17,20H,12,14,16,18H2,1-8H3,(H,33,35,36);7-9,11,13,16H,10,12,14-15H2,1-6H3;3H,6H2,1-2H3/t20-;16-;/m00./s1
• InChIKey: NCDJKONDQNNOLD-MMNYYIRNSA-N
• XLogP: 12.39
• TPSA: 296.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.91
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine?

The IUPAC name of tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine (CID 159738525) is tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine.

What is the SMILES notation for tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine?

The canonical SMILES for tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2noc(C(C)(C)C)n2)c2ccc(-c3ccnc(Cl)n3)cc2C1.Cc1c(N)cnn1C.Cc1c(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C.

What is the InChIKey of tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine?

The InChIKey is NCDJKONDQNNOLD-MMNYYIRNSA-N. The full InChI is InChI=1S/C32H40N8O4.C27H32ClN5O4.C5H9N3/c1-19-25(17-34-39(19)8)36-29-33-13-11-24(35-29)21-9-10-23-20(16-26(41)27-37-28(44-38-27)31(2,3)4)12-14-40(18-22(23)15-21)30(42)43-32(5,6)7;1-26(2,3)23-31-22(32-37-23)21(34)14-16-10-12-33(25(35)36-27(4,5)6)15-18-13-17(7-8-19(16)18)20-9-11-29-24(28)30-20;1-4-5(6)3-7-8(4)2/h9-11,13,15,17,20H,12,14,16,18H2,1-8H3,(H,33,35,36);7-9,11,13,16H,10,12,14-15H2,1-6H3;3H,6H2,1-2H3/t20-;16-;/m00./s1.

What are the key properties of tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine?

tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine has a molecular weight of 1237.91 g/mol, XLogP of 12.39, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-(2-chloropyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;1,5-dimethylpyrazol-4-amine is sourced from PubChem (CID 159738525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).