methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C27H27F3N6O5 — CID 57336241

About methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 57336241) has the molecular formula C27H27F3N6O5 and a molecular weight of 572.54 g/mol. Its IUPAC name is methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 57336241
• Molecular Formula: C27H27F3N6O5
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.20
• IUPAC Name: methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N6O5/c1-4-23(37)32-17-6-5-7-19(14-17)41-24-20(27(28,29)30)16-31-25(34-24)33-21-9-8-18(15-22(21)39-2)35-10-12-36(13-11-35)26(38)40-3/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,37)(H,31,33,34)
• InChIKey: HYWICFNCOAZGSB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 57336241) is methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is HYWICFNCOAZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O5/c1-4-23(37)32-17-6-5-7-19(14-17)41-24-20(27(28,29)30)16-31-25(34-24)33-21-9-8-18(15-22(21)39-2)35-10-12-36(13-11-35)26(38)40-3/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,37)(H,31,33,34).

What are the key properties of methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 572.54 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 57336241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).