6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one

C27H26F4N6O2 — CID 175567444

About 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one

6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one (PubChem CID 175567444) has the molecular formula C27H26F4N6O2 and a molecular weight of 542.54 g/mol. Its IUPAC name is 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
• PubChem CID: 175567444
• Molecular Formula: C27H26F4N6O2
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.21
• IUPAC Name: 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
• SMILES: Cc1nc(Nc2cc(N3CCN(C)CC3)ccc2OC(F)(F)F)nc(-c2ccc3c(c2)C(=O)NC32CC2)c1F
• InChI: InChI=1S/C27H26F4N6O2/c1-15-22(28)23(16-3-5-19-18(13-16)24(38)35-26(19)7-8-26)34-25(32-15)33-20-14-17(37-11-9-36(2)10-12-37)4-6-21(20)39-27(29,30)31/h3-6,13-14H,7-12H2,1-2H3,(H,35,38)(H,32,33,34)
• InChIKey: HVTMSRVGPKMSAY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?

The IUPAC name of 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one (CID 175567444) is 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one.

What is the SMILES notation for 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?

The canonical SMILES for 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one is Cc1nc(Nc2cc(N3CCN(C)CC3)ccc2OC(F)(F)F)nc(-c2ccc3c(c2)C(=O)NC32CC2)c1F.

What is the InChIKey of 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?

The InChIKey is HVTMSRVGPKMSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O2/c1-15-22(28)23(16-3-5-19-18(13-16)24(38)35-26(19)7-8-26)34-25(32-15)33-20-14-17(37-11-9-36(2)10-12-37)4-6-21(20)39-27(29,30)31/h3-6,13-14H,7-12H2,1-2H3,(H,35,38)(H,32,33,34).

What are the key properties of 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?

6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one has a molecular weight of 542.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one is sourced from PubChem (CID 175567444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).