2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile

C66H56F6N16O6 — CID 158590834

About 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile

2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (PubChem CID 158590834) has the molecular formula C66H56F6N16O6 and a molecular weight of 1283.27 g/mol. Its IUPAC name is 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
• PubChem CID: 158590834
• Molecular Formula: C66H56F6N16O6
• Molecular Weight: 1283.27 g/mol
• Exact Mass: 1282.45
• IUPAC Name: 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
• SMILES: C=C(C#N)C(O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.C=C(C#N)C(O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)c1
• InChI: InChI=1S/C25H25FN6O3.C21H15F4N5O2.C20H16FN5O/c1-2-22(33)28-17-6-3-7-18(14-17)29-24-21(26)16-27-25(31-24)30-19-8-4-9-20(15-19)35-13-12-32-11-5-10-23(32)34;1-12(10-26)18(31)13-4-2-5-14(8-13)28-19-17(22)11-27-20(30-19)29-15-6-3-7-16(9-15)32-21(23,24)25;1-13(11-22)18(27)14-7-9-16(10-8-14)24-19-17(21)12-23-20(26-19)25-15-5-3-2-4-6-15/h2-4,6-9,14-16H,1,5,10-13H2,(H,28,33)(H2,27,29,30,31);2-9,11,18,31H,1H2,(H2,27,28,29,30);2-10,12,18,27H,1H2,(H2,23,24,25,26)
• InChIKey: HUKQAHZNXHJQBP-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 305.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1283.27
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?

The IUPAC name of 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (CID 158590834) is 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.

What is the SMILES notation for 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?

The canonical SMILES for 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.C=C(C#N)C(O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)c1.

What is the InChIKey of 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?

The InChIKey is HUKQAHZNXHJQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3.C21H15F4N5O2.C20H16FN5O/c1-2-22(33)28-17-6-3-7-18(14-17)29-24-21(26)16-27-25(31-24)30-19-8-4-9-20(15-19)35-13-12-32-11-5-10-23(32)34;1-12(10-26)18(31)13-4-2-5-14(8-13)28-19-17(22)11-27-20(30-19)29-15-6-3-7-16(9-15)32-21(23,24)25;1-13(11-22)18(27)14-7-9-16(10-8-14)24-19-17(21)12-23-20(26-19)25-15-5-3-2-4-6-15/h2-4,6-9,14-16H,1,5,10-13H2,(H,28,33)(H2,27,29,30,31);2-9,11,18,31H,1H2,(H2,27,28,29,30);2-10,12,18,27H,1H2,(H2,23,24,25,26).

What are the key properties of 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?

2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile has a molecular weight of 1283.27 g/mol, XLogP of 13.56, 23 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-hydroxymethyl]prop-2-enenitrile;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 158590834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).