5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

C45H43F8N13O2 — CID 90746527

About 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 90746527) has the molecular formula C45H43F8N13O2 and a molecular weight of 949.91 g/mol. Its IUPAC name is 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
• PubChem CID: 90746527
• Molecular Formula: C45H43F8N13O2
• Molecular Weight: 949.91 g/mol
• Exact Mass: 949.35
• IUPAC Name: 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
• SMILES: C/C(=N\Cc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1.CN(/N=C\c1ccc(Nc2cccc(C(F)(F)F)c2)cn1)c1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C23H22F4N6O.C22H21F4N7O/c1-15(28-14-21-30-13-19(24)22(32-21)33-7-9-34-10-8-33)20-6-5-18(12-29-20)31-17-4-2-3-16(11-17)23(25,26)27;1-32(21-28-14-19(23)20(31-21)33-7-9-34-10-8-33)29-13-17-5-6-18(12-27-17)30-16-4-2-3-15(11-16)22(24,25)26/h2-6,11-13,31H,7-10,14H2,1H3;2-6,11-14,30H,7-10H2,1H3/b28-15+;29-13-
• InChIKey: KKOJKLRKWCZLEV-HKGLOVNPSA-N
• XLogP: 8.70
• TPSA: 154.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.91
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The IUPAC name of 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (CID 90746527) is 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

What is the SMILES notation for 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The canonical SMILES for 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is C/C(=N\Cc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1.CN(/N=C\c1ccc(Nc2cccc(C(F)(F)F)c2)cn1)c1ncc(F)c(N2CCOCC2)n1.

What is the InChIKey of 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The InChIKey is KKOJKLRKWCZLEV-HKGLOVNPSA-N. The full InChI is InChI=1S/C23H22F4N6O.C22H21F4N7O/c1-15(28-14-21-30-13-19(24)22(32-21)33-7-9-34-10-8-33)20-6-5-18(12-29-20)31-17-4-2-3-16(11-17)23(25,26)27;1-32(21-28-14-19(23)20(31-21)33-7-9-34-10-8-33)29-13-17-5-6-18(12-27-17)30-16-4-2-3-15(11-16)22(24,25)26/h2-6,11-13,31H,7-10,14H2,1H3;2-6,11-14,30H,7-10H2,1H3/b28-15+;29-13-.

What are the key properties of 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 949.91 g/mol, XLogP of 8.70, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;6-[N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-C-methylcarbonimidoyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 90746527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).