5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine

C95H94F15N31O4 — CID 172947151

About 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine

5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 172947151) has the molecular formula C95H94F15N31O4 and a molecular weight of 2018.98 g/mol. Its IUPAC name is 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine
• PubChem CID: 172947151
• Molecular Formula: C95H94F15N31O4
• Molecular Weight: 2018.98 g/mol
• Exact Mass: 2017.79
• IUPAC Name: 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine
• SMILES: CC1CN(CCNc2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)CCO1.Cc1cc(NCCN2CCOCC2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1NCCN1CCOCC1.NC(=O)c1ccc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)cc1
• InChI: InChI=1S/C24H26F4N8O.C24H17F4N7O.C24H27F3N8O.C23H24F4N8O/c1-16-15-36(9-10-37-16)8-7-29-22-21(25)14-31-23(34-22)35-32-13-19-5-6-20(12-30-19)33-18-4-2-3-17(11-18)24(26,27)28;25-20-13-31-23(34-21(20)14-4-6-15(7-5-14)22(29)36)35-32-12-18-8-9-19(11-30-18)33-17-3-1-2-16(10-17)24(26,27)28;1-17-13-22(28-7-8-35-9-11-36-12-10-35)33-23(31-17)34-30-16-20-5-6-21(15-29-20)32-19-4-2-3-18(14-19)24(25,26)27;24-20-15-30-22(33-21(20)28-6-7-35-8-10-36-11-9-35)34-31-14-18-4-5-19(13-29-18)32-17-3-1-2-16(12-17)23(25,26)27/h2-6,11-14,16,33H,7-10,15H2,1H3,(H2,29,31,34,35);1-13,33H,(H2,29,36)(H,31,34,35);2-6,13-16,32H,7-12H2,1H3,(H2,28,31,33,34);1-5,12-15,32H,6-11H2,(H2,28,30,33,34)/b32-13+;32-12+;30-16+;31-14+
• InChIKey: PKEZVGVEUIPWOS-ONMRCRFKSA-N
• XLogP: 17.43
• TPSA: 416.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.98
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

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 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The IUPAC name of 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine (CID 172947151) is 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The canonical SMILES for 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine is CC1CN(CCNc2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)CCO1.Cc1cc(NCCN2CCOCC2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1NCCN1CCOCC1.NC(=O)c1ccc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)cc1.

What is the InChIKey of 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The InChIKey is PKEZVGVEUIPWOS-ONMRCRFKSA-N. The full InChI is InChI=1S/C24H26F4N8O.C24H17F4N7O.C24H27F3N8O.C23H24F4N8O/c1-16-15-36(9-10-37-16)8-7-29-22-21(25)14-31-23(34-22)35-32-13-19-5-6-20(12-30-19)33-18-4-2-3-17(11-18)24(26,27)28;25-20-13-31-23(34-21(20)14-4-6-15(7-5-14)22(29)36)35-32-12-18-8-9-19(11-30-18)33-17-3-1-2-16(10-17)24(26,27)28;1-17-13-22(28-7-8-35-9-11-36-12-10-35)33-23(31-17)34-30-16-20-5-6-21(15-29-20)32-19-4-2-3-18(14-19)24(25,26)27;24-20-15-30-22(33-21(20)28-6-7-35-8-10-36-11-9-35)34-31-14-18-4-5-19(13-29-18)32-17-3-1-2-16(12-17)23(25,26)27/h2-6,11-14,16,33H,7-10,15H2,1H3,(H2,29,31,34,35);1-13,33H,(H2,29,36)(H,31,34,35);2-6,13-16,32H,7-12H2,1H3,(H2,28,31,33,34);1-5,12-15,32H,6-11H2,(H2,28,30,33,34)/b32-13+;32-12+;30-16+;31-14+.

What are the key properties of 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 2018.98 g/mol, XLogP of 17.43, 34 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-N-[2-(2-methylmorpholin-4-yl)ethyl]-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;5-fluoro-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine;4-[5-fluoro-2-[(2E)-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]benzamide;6-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 172947151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).