4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine

C88H71F16N27 — CID 172949084

About 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine

4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 172949084) has the molecular formula C88H71F16N27 and a molecular weight of 1810.69 g/mol. Its IUPAC name is 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine
• PubChem CID: 172949084
• Molecular Formula: C88H71F16N27
• Molecular Weight: 1810.69 g/mol
• Exact Mass: 1809.61
• IUPAC Name: 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine
• SMILES: Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1CC1CC1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1NC1CC1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1NCc1ccccc1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1Nc1ccccc1
• InChI: InChI=1S/C24H19F4N7.C23H17F4N7.C21H18F4N6.C20H17F4N7/c25-21-15-31-23(34-22(21)30-12-16-5-2-1-3-6-16)35-32-14-19-9-10-20(13-29-19)33-18-8-4-7-17(11-18)24(26,27)28;24-20-14-29-22(33-21(20)32-16-6-2-1-3-7-16)34-30-13-18-9-10-19(12-28-18)31-17-8-4-5-15(11-17)23(25,26)27;22-18-12-27-20(30-19(18)8-13-4-5-13)31-28-11-16-6-7-17(10-26-16)29-15-3-1-2-14(9-15)21(23,24)25;21-17-11-26-19(30-18(17)29-13-4-5-13)31-27-10-15-6-7-16(9-25-15)28-14-3-1-2-12(8-14)20(22,23)24/h1-11,13-15,33H,12H2,(H2,30,31,34,35);1-14,31H,(H2,29,32,33,34);1-3,6-7,9-13,29H,4-5,8H2,(H,27,30,31);1-3,6-11,13,28H,4-5H2,(H2,26,29,30,31)/b32-14+;30-13+;28-11+;27-10+
• InChIKey: INTCMDPKYJYGKO-GDINVWOISA-N
• XLogP: 21.76
• TPSA: 336.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.69
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine (CID 172949084) is 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine is Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1CC1CC1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1NC1CC1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1NCc1ccccc1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1Nc1ccccc1.

What is the InChIKey of 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The InChIKey is INTCMDPKYJYGKO-GDINVWOISA-N. The full InChI is InChI=1S/C24H19F4N7.C23H17F4N7.C21H18F4N6.C20H17F4N7/c25-21-15-31-23(34-22(21)30-12-16-5-2-1-3-6-16)35-32-14-19-9-10-20(13-29-19)33-18-8-4-7-17(11-18)24(26,27)28;24-20-14-29-22(33-21(20)32-16-6-2-1-3-7-16)34-30-13-18-9-10-19(12-28-18)31-17-8-4-5-15(11-17)23(25,26)27;22-18-12-27-20(30-19(18)8-13-4-5-13)31-28-11-16-6-7-17(10-26-16)29-15-3-1-2-14(9-15)21(23,24)25;21-17-11-26-19(30-18(17)29-13-4-5-13)31-27-10-15-6-7-16(9-25-15)28-14-3-1-2-12(8-14)20(22,23)24/h1-11,13-15,33H,12H2,(H2,30,31,34,35);1-14,31H,(H2,29,32,33,34);1-3,6-7,9-13,29H,4-5,8H2,(H,27,30,31);1-3,6-11,13,28H,4-5H2,(H2,26,29,30,31)/b32-14+;30-13+;28-11+;27-10+.

What are the key properties of 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 1810.69 g/mol, XLogP of 21.76, 29 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-N-cyclopropyl-5-fluoro-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-(cyclopropylmethyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-N-phenyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 172949084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).