methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate

C25H31F4N5O3 — CID 140551192

About methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate

methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate (PubChem CID 140551192) has the molecular formula C25H31F4N5O3 and a molecular weight of 525.55 g/mol. Its IUPAC name is methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
• PubChem CID: 140551192
• Molecular Formula: C25H31F4N5O3
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.24
• IUPAC Name: methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/N1C(C)(C)CC(Nc2nc(Nc3ccc(OC)c(C(F)(F)F)c3)ncc2F)CC1(C)C
• InChI: InChI=1S/C25H31F4N5O3/c1-23(2)12-16(13-24(3,4)34(23)10-9-20(35)37-6)31-21-18(26)14-30-22(33-21)32-15-7-8-19(36-5)17(11-15)25(27,28)29/h7-11,14,16H,12-13H2,1-6H3,(H2,30,31,32,33)/b10-9+
• InChIKey: LSVCTOTVMXSDTI-MDZDMXLPSA-N
• XLogP: 5.51
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate (CID 140551192) is methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate is COC(=O)/C=C/N1C(C)(C)CC(Nc2nc(Nc3ccc(OC)c(C(F)(F)F)c3)ncc2F)CC1(C)C.

What is the InChIKey of methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?

The InChIKey is LSVCTOTVMXSDTI-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H31F4N5O3/c1-23(2)12-16(13-24(3,4)34(23)10-9-20(35)37-6)31-21-18(26)14-30-22(33-21)32-15-7-8-19(36-5)17(11-15)25(27,28)29/h7-11,14,16H,12-13H2,1-6H3,(H2,30,31,32,33)/b10-9+.

What are the key properties of methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?

methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate has a molecular weight of 525.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate is sourced from PubChem (CID 140551192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).