tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate

C31H35F3N6O4 — CID 175573749

About tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate

tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate (PubChem CID 175573749) has the molecular formula C31H35F3N6O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate
• PubChem CID: 175573749
• Molecular Formula: C31H35F3N6O4
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.27
• IUPAC Name: tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4ccc5c(c4)C(=O)N(C(=O)OC(C)(C)C)CCC5)n3)c2)CC1
• InChI: InChI=1S/C31H35F3N6O4/c1-30(2,3)44-29(42)40-13-5-6-20-7-8-21(18-23(20)27(40)41)24-11-12-35-28(36-24)37-25-19-22(39-16-14-38(4)15-17-39)9-10-26(25)43-31(32,33)34/h7-12,18-19H,5-6,13-17H2,1-4H3,(H,35,36,37)
• InChIKey: JPGZQEBIMQDWMB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate?

The IUPAC name of tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate (CID 175573749) is tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate?

The canonical SMILES for tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4ccc5c(c4)C(=O)N(C(=O)OC(C)(C)C)CCC5)n3)c2)CC1.

What is the InChIKey of tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate?

The InChIKey is JPGZQEBIMQDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O4/c1-30(2,3)44-29(42)40-13-5-6-20-7-8-21(18-23(20)27(40)41)24-11-12-35-28(36-24)37-25-19-22(39-16-14-38(4)15-17-39)9-10-26(25)43-31(32,33)34/h7-12,18-19H,5-6,13-17H2,1-4H3,(H,35,36,37).

What are the key properties of tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate?

tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate has a molecular weight of 612.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate is sourced from PubChem (CID 175573749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).