tert-butyl 8-bromo-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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

C72H104B2BrClN16O12 — CID 158753033

About tert-butyl 8-bromo-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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 158753033) has the molecular formula C72H104B2BrClN16O12 and a molecular weight of 1522.70 g/mol. Its IUPAC name is tert-butyl 8-bromo-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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: 158753033
• Molecular Formula: C72H104B2BrClN16O12
• Molecular Weight: 1522.70 g/mol
• Exact Mass: 1520.71
• IUPAC Name: tert-butyl 8-bromo-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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)OC1CN(C(=O)NC2CCN(C(=O)OC(C)(C)C)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)NC2CCN(C(=O)OC(C)(C)C)Cc3cc(Br)ccc32)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C30H40N8O4.C22H32BrN3O4.C12H24B2O4.C8H8ClN5/c1-19(2)41-23-17-38(18-23)28(39)35-26-10-12-37(29(40)42-30(3,4)5)15-21-13-20(7-8-24(21)26)25-9-11-31-27(34-25)33-22-14-32-36(6)16-22;1-14(2)29-17-12-26(13-17)20(27)24-19-8-9-25(21(28)30-22(3,4)5)11-15-10-16(23)6-7-18(15)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h7-9,11,13-14,16,19,23,26H,10,12,15,17-18H2,1-6H3,(H,35,39)(H,31,33,34);6-7,10,14,17,19H,8-9,11-13H2,1-5H3,(H,24,27);1-8H3;2-5H,1H3,(H,10,12,13)
• InChIKey: INSIFKBDHQZWHN-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 290.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.70
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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 158753033) is tert-butyl 8-bromo-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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)OC1CN(C(=O)NC2CCN(C(=O)OC(C)(C)C)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)NC2CCN(C(=O)OC(C)(C)C)Cc3cc(Br)ccc32)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of tert-butyl 8-bromo-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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 INSIFKBDHQZWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4.C22H32BrN3O4.C12H24B2O4.C8H8ClN5/c1-19(2)41-23-17-38(18-23)28(39)35-26-10-12-37(29(40)42-30(3,4)5)15-21-13-20(7-8-24(21)26)25-9-11-31-27(34-25)33-22-14-32-36(6)16-22;1-14(2)29-17-12-26(13-17)20(27)24-19-8-9-25(21(28)30-22(3,4)5)11-15-10-16(23)6-7-18(15)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h7-9,11,13-14,16,19,23,26H,10,12,15,17-18H2,1-6H3,(H,35,39)(H,31,33,34);6-7,10,14,17,19H,8-9,11-13H2,1-5H3,(H,24,27);1-8H3;2-5H,1H3,(H,10,12,13).

What are the key properties of tert-butyl 8-bromo-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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 1522.70 g/mol, XLogP of 12.93, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-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 158753033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).