tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

C49H48F5N9O6 — CID 158767839

About tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (PubChem CID 158767839) has the molecular formula C49H48F5N9O6 and a molecular weight of 953.97 g/mol. Its IUPAC name is tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
• PubChem CID: 158767839
• Molecular Formula: C49H48F5N9O6
• Molecular Weight: 953.97 g/mol
• Exact Mass: 953.36
• IUPAC Name: tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
• SMILES: C=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCC(=O)OC(C)(C)C)cc3)ncc2F)c1
• InChI: InChI=1S/C28H32FN5O4.C21H16F4N4O2/c1-5-24(35)31-20-9-8-10-21(17-20)32-26-23(29)18-30-27(34-26)33-19-12-14-22(15-13-19)37-16-7-6-11-25(36)38-28(2,3)4;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25/h5,8-10,12-15,17-18H,1,6-7,11,16H2,2-4H3,(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H2,26,27,28,29)
• InChIKey: IPMDLGJFUJAXML-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 190.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.97
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?

The IUPAC name of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (CID 158767839) is tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.

What is the SMILES notation for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?

The canonical SMILES for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCC(=O)OC(C)(C)C)cc3)ncc2F)c1.

What is the InChIKey of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?

The InChIKey is IPMDLGJFUJAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4.C21H16F4N4O2/c1-5-24(35)31-20-9-8-10-21(17-20)32-26-23(29)18-30-27(34-26)33-19-12-14-22(15-13-19)37-16-7-6-11-25(36)38-28(2,3)4;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25/h5,8-10,12-15,17-18H,1,6-7,11,16H2,2-4H3,(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H2,26,27,28,29).

What are the key properties of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?

tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 953.97 g/mol, XLogP of 11.88, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 158767839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).