tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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

C62H84BrClN16O8 — CID 167539488

About tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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

tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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 (PubChem CID 167539488) has the molecular formula C62H84BrClN16O8 and a molecular weight of 1296.81 g/mol. Its IUPAC name is tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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.

Molecular Properties

• Compound Name: tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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
• PubChem CID: 167539488
• Molecular Formula: C62H84BrClN16O8
• Molecular Weight: 1296.81 g/mol
• Exact Mass: 1294.55
• IUPAC Name: tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C(NC(=O)N2CC(OC(C)(C)C)C2)C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4NC(=O)N3CC(OC(C)(C)C)C3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C31H42N8O4.C23H34BrN3O4.C8H8ClN5/c1-30(2,3)42-23-17-39(18-23)28(40)36-26-19-38(29(41)43-31(4,5)6)13-11-20-14-21(8-9-24(20)26)25-10-12-32-27(35-25)34-22-15-33-37(7)16-22;1-22(2,3)30-17-12-27(13-17)20(28)25-19-14-26(21(29)31-23(4,5)6)10-9-15-11-16(24)7-8-18(15)19;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h8-10,12,14-16,23,26H,11,13,17-19H2,1-7H3,(H,36,40)(H,32,34,35);7-8,11,17,19H,9-10,12-14H2,1-6H3,(H,25,28);2-5H,1H3,(H,10,12,13)
• InChIKey: AZGIFMZNNNJGOL-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 253.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.81
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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?

The IUPAC name of tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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 (CID 167539488) is tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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.

What is the SMILES notation for tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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?

The canonical SMILES for tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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 is CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C(NC(=O)N2CC(OC(C)(C)C)C2)C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4NC(=O)N3CC(OC(C)(C)C)C3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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?

The InChIKey is AZGIFMZNNNJGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O4.C23H34BrN3O4.C8H8ClN5/c1-30(2,3)42-23-17-39(18-23)28(40)36-26-19-38(29(41)43-31(4,5)6)13-11-20-14-21(8-9-24(20)26)25-10-12-32-27(35-25)34-22-15-33-37(7)16-22;1-22(2,3)30-17-12-27(13-17)20(28)25-19-14-26(21(29)31-23(4,5)6)10-9-15-11-16(24)7-8-18(15)19;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h8-10,12,14-16,23,26H,11,13,17-19H2,1-7H3,(H,36,40)(H,32,34,35);7-8,11,17,19H,9-10,12-14H2,1-6H3,(H,25,28);2-5H,1H3,(H,10,12,13).

What are the key properties of tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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?

tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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 has a molecular weight of 1296.81 g/mol, XLogP of 10.76, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]-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 is sourced from PubChem (CID 167539488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).