4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C106H80F16N28 — CID 172984624

About 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172984624) has the molecular formula C106H80F16N28 and a molecular weight of 2049.97 g/mol. Its IUPAC name is 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 172984624
• Molecular Formula: C106H80F16N28
• Molecular Weight: 2049.97 g/mol
• Exact Mass: 2048.69
• IUPAC Name: 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: CC(C)c1cncc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)c1.CCc1cncc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)c1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1-c1ccc(-c2ccccc2)nc1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1-c1cncc(Cc2ccccc2)c1
• InChI: InChI=1S/C29H21F4N7.C28H19F4N7.C25H21F4N7.C24H19F4N7/c30-26-18-36-28(39-27(26)21-12-20(14-34-15-21)11-19-5-2-1-3-6-19)40-37-17-24-9-10-25(16-35-24)38-23-8-4-7-22(13-23)29(31,32)33;29-24-17-35-27(38-26(24)19-9-12-25(34-14-19)18-5-2-1-3-6-18)39-36-16-22-10-11-23(15-33-22)37-21-8-4-7-20(13-21)28(30,31)32;1-15(2)16-8-17(11-30-10-16)23-22(26)14-32-24(35-23)36-33-13-20-6-7-21(12-31-20)34-19-5-3-4-18(9-19)25(27,28)29;1-2-15-8-16(11-29-10-15)22-21(25)14-31-23(34-22)35-32-13-19-6-7-20(12-30-19)33-18-5-3-4-17(9-18)24(26,27)28/h1-10,12-18,38H,11H2,(H,36,39,40);1-17,37H,(H,35,38,39);3-15,34H,1-2H3,(H,32,35,36);3-14,33H,2H2,1H3,(H,31,34,35)/b37-17+;36-16+;33-13+;32-13+
• InChIKey: KSFAPLBGJUTWGD-BNGIGIQUSA-N
• XLogP: 26.07
• TPSA: 351.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.97
LogP ≤ 5	26.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 172984624) is 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is CC(C)c1cncc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)c1.CCc1cncc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)c1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1-c1ccc(-c2ccccc2)nc1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1-c1cncc(Cc2ccccc2)c1.

What is the InChIKey of 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is KSFAPLBGJUTWGD-BNGIGIQUSA-N. The full InChI is InChI=1S/C29H21F4N7.C28H19F4N7.C25H21F4N7.C24H19F4N7/c30-26-18-36-28(39-27(26)21-12-20(14-34-15-21)11-19-5-2-1-3-6-19)40-37-17-24-9-10-25(16-35-24)38-23-8-4-7-22(13-23)29(31,32)33;29-24-17-35-27(38-26(24)19-9-12-25(34-14-19)18-5-2-1-3-6-18)39-36-16-22-10-11-23(15-33-22)37-21-8-4-7-20(13-21)28(30,31)32;1-15(2)16-8-17(11-30-10-16)23-22(26)14-32-24(35-23)36-33-13-20-6-7-21(12-31-20)34-19-5-3-4-18(9-19)25(27,28)29;1-2-15-8-16(11-29-10-15)22-21(25)14-31-23(34-22)35-32-13-19-6-7-20(12-30-19)33-18-5-3-4-17(9-18)24(26,27)28/h1-10,12-18,38H,11H2,(H,36,39,40);1-17,37H,(H,35,38,39);3-15,34H,1-2H3,(H,32,35,36);3-14,33H,2H2,1H3,(H,31,34,35)/b37-17+;36-16+;33-13+;32-13+.

What are the key properties of 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 2049.97 g/mol, XLogP of 26.07, 29 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(6-phenyl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 172984624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).