tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate

C30H32F3N7O4 — CID 171062785

About tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate

tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate (PubChem CID 171062785) has the molecular formula C30H32F3N7O4 and a molecular weight of 611.63 g/mol. Its IUPAC name is tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate
• PubChem CID: 171062785
• Molecular Formula: C30H32F3N7O4
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.25
• IUPAC Name: tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc(C#N)c(C4=CCC5CN(C(=O)OC(C)(C)C)C(=O)C5=C4)n3)c2)CC1
• InChI: InChI=1S/C30H32F3N7O4/c1-29(2,3)44-28(42)40-17-19-6-5-18(13-22(19)26(40)41)25-20(15-34)16-35-27(37-25)36-23-14-21(39-11-9-38(4)10-12-39)7-8-24(23)43-30(31,32)33/h5,7-8,13-14,16,19H,6,9-12,17H2,1-4H3,(H,35,36,37)
• InChIKey: IDWDXZCUVLATNZ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 123.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate (CID 171062785) is tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc(C#N)c(C4=CCC5CN(C(=O)OC(C)(C)C)C(=O)C5=C4)n3)c2)CC1.

What is the InChIKey of tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate?

The InChIKey is IDWDXZCUVLATNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O4/c1-29(2,3)44-28(42)40-17-19-6-5-18(13-22(19)26(40)41)25-20(15-34)16-35-27(37-25)36-23-14-21(39-11-9-38(4)10-12-39)7-8-24(23)43-30(31,32)33/h5,7-8,13-14,16,19H,6,9-12,17H2,1-4H3,(H,35,36,37).

What are the key properties of tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate?

tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate has a molecular weight of 611.63 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 171062785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).