tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

C66H88BClN20O8 — CID 157484356

About tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (PubChem CID 157484356) has the molecular formula C66H88BClN20O8 and a molecular weight of 1335.83 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• PubChem CID: 157484356
• Molecular Formula: C66H88BClN20O8
• Molecular Weight: 1335.83 g/mol
• Exact Mass: 1334.69
• IUPAC Name: tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-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.Cn1cc(Nc2ncnc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.Cn1cc(Nc2ncnc(Cl)n2)cn1
• InChI: InChI=1S/C30H38N10O3.C29H43BN4O5.C7H7ClN6/c1-29(2,3)40-17-24(36-37-40)25(41)13-19-10-11-39(28(42)43-30(4,5)6)15-21-12-20(8-9-23(19)21)26-31-18-32-27(35-26)34-22-14-33-38(7)16-22;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;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h8-9,12,14,16-19H,10-11,13,15H2,1-7H3,(H,31,32,34,35);11-12,15,18-19H,13-14,16-17H2,1-10H3;2-4H,1H3,(H,9,10,12,13)/t2*19-;/m00./s1
• InChIKey: BWNLNEGGFZCEMR-UFEREZMFSA-N
• XLogP: 10.69
• TPSA: 310.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.83
LogP ≤ 5	10.69
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 (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The IUPAC name of tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (CID 157484356) is tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-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.Cn1cc(Nc2ncnc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.Cn1cc(Nc2ncnc(Cl)n2)cn1.

What is the InChIKey of tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The InChIKey is BWNLNEGGFZCEMR-UFEREZMFSA-N. The full InChI is InChI=1S/C30H38N10O3.C29H43BN4O5.C7H7ClN6/c1-29(2,3)40-17-24(36-37-40)25(41)13-19-10-11-39(28(42)43-30(4,5)6)15-21-12-20(8-9-23(19)21)26-31-18-32-27(35-26)34-22-14-33-38(7)16-22;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;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h8-9,12,14,16-19H,10-11,13,15H2,1-7H3,(H,31,32,34,35);11-12,15,18-19H,13-14,16-17H2,1-10H3;2-4H,1H3,(H,9,10,12,13)/t2*19-;/m00./s1.

What are the key properties of tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine has a molecular weight of 1335.83 g/mol, XLogP of 10.69, 12 rotatable bonds, 2 hydrogen bond donors, and 26 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-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-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-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 157484356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).