tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine

C69H91BClN17O8 — CID 159346029

About tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine

tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine (PubChem CID 159346029) has the molecular formula C69H91BClN17O8 and a molecular weight of 1332.86 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine
• PubChem CID: 159346029
• Molecular Formula: C69H91BClN17O8
• Molecular Weight: 1332.86 g/mol
• Exact Mass: 1331.70
• IUPAC Name: tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.CC1C=C(Nc2nccc(Cl)n2)C=N1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
• InChI: InChI=1S/C31H39N9O3.C29H43BN4O5.C9H9ClN4/c1-30(2,3)40-19-26(36-37-40)27(41)15-20-11-13-39(29(42)43-31(4,5)6)17-22-14-21(8-9-24(20)22)25-10-12-32-28(35-25)34-23-16-33-38(7)18-23;1-26(2,3)34-18-23(31-32-34)24(35)16-19-13-14-33(25(36)37-27(4,5)6)17-20-15-21(11-12-22(19)20)30-38-28(7,8)29(9,10)39-30;1-6-4-7(5-12-6)13-9-11-3-2-8(10)14-9/h8-10,12,14,16,18-20H,11,13,15,17H2,1-7H3,(H,32,34,35);11-12,15,18-19H,13-14,16-17H2,1-10H3;2-6H,1H3,(H,11,13,14)/t20-;19-;/m00./s1
• InChIKey: LGSVBBSEBFGWBG-DPLATRMDSA-N
• XLogP: 12.19
• TPSA: 278.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.86
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine (CID 159346029) is tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine.

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

The canonical SMILES for tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.CC1C=C(Nc2nccc(Cl)n2)C=N1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.

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

The InChIKey is LGSVBBSEBFGWBG-DPLATRMDSA-N. The full InChI is InChI=1S/C31H39N9O3.C29H43BN4O5.C9H9ClN4/c1-30(2,3)40-19-26(36-37-40)27(41)15-20-11-13-39(29(42)43-31(4,5)6)17-22-14-21(8-9-24(20)22)25-10-12-32-28(35-25)34-23-16-33-38(7)18-23;1-26(2,3)34-18-23(31-32-34)24(35)16-19-13-14-33(25(36)37-27(4,5)6)17-20-15-21(11-12-22(19)20)30-38-28(7,8)29(9,10)39-30;1-6-4-7(5-12-6)13-9-11-3-2-8(10)14-9/h8-10,12,14,16,18-20H,11,13,15,17H2,1-7H3,(H,32,34,35);11-12,15,18-19H,13-14,16-17H2,1-10H3;2-6H,1H3,(H,11,13,14)/t20-;19-;/m00./s1.

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

tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine has a molecular weight of 1332.86 g/mol, XLogP of 12.19, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(2-methyl-2H-pyrrol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 159346029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).