[2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate

C27H28F3N5O4 — CID 143998874

About [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate

[2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate (PubChem CID 143998874) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate.

Molecular Properties

• Compound Name: [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate
• PubChem CID: 143998874
• Molecular Formula: C27H28F3N5O4
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.21
• IUPAC Name: [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate
• SMILES: C=C(NC1CCN(C)CC1)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccccc3OC=O)n2)c(OC)c1
• InChI: InChI=1S/C27H28F3N5O4/c1-17(32-19-10-12-35(2)13-11-19)18-8-9-21(24(14-18)37-3)33-26-31-15-20(27(28,29)30)25(34-26)39-23-7-5-4-6-22(23)38-16-36/h4-9,14-16,19,32H,1,10-13H2,2-3H3,(H,31,33,34)
• InChIKey: GXKIGAGZKPJESZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate?

The IUPAC name of [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate (CID 143998874) is [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate.

What is the SMILES notation for [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate?

The canonical SMILES for [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate is C=C(NC1CCN(C)CC1)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccccc3OC=O)n2)c(OC)c1.

What is the InChIKey of [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate?

The InChIKey is GXKIGAGZKPJESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-17(32-19-10-12-35(2)13-11-19)18-8-9-21(24(14-18)37-3)33-26-31-15-20(27(28,29)30)25(34-26)39-23-7-5-4-6-22(23)38-16-36/h4-9,14-16,19,32H,1,10-13H2,2-3H3,(H,31,33,34).

What are the key properties of [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate?

[2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate has a molecular weight of 543.55 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate is sourced from PubChem (CID 143998874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).