2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine

C45H43Cl2F5N12O3 — CID 91159639

About 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine

2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine (PubChem CID 91159639) has the molecular formula C45H43Cl2F5N12O3 and a molecular weight of 965.82 g/mol. Its IUPAC name is 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine.

Molecular Properties

• Compound Name: 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine
• PubChem CID: 91159639
• Molecular Formula: C45H43Cl2F5N12O3
• Molecular Weight: 965.82 g/mol
• Exact Mass: 964.29
• IUPAC Name: 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine
• SMILES: COc1nc(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(Cl)c1.Fc1cnc(C/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)c(CCl)n2)nc1N1CCOCC1
• InChI: InChI=1S/C23H21ClF4N6O.C22H22ClFN6O2/c24-11-20-19(31-16-3-1-2-15(10-16)23(26,27)28)5-4-17(32-20)12-29-14-21-30-13-18(25)22(33-21)34-6-8-35-9-7-34;1-31-22-19(27-16-4-2-3-15(23)11-16)6-5-17(28-22)12-25-14-20-26-13-18(24)21(29-20)30-7-9-32-10-8-30/h1-5,10,12-13,31H,6-9,11,14H2;2-6,11-13,27H,7-10,14H2,1H3/b29-12+;25-12+
• InChIKey: DXAQAHSRQWTCDS-RZHLNGBRSA-N
• XLogP: 8.84
• TPSA: 160.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.82
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine?

The IUPAC name of 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine (CID 91159639) is 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine.

What is the SMILES notation for 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine?

The canonical SMILES for 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine is COc1nc(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(Cl)c1.Fc1cnc(C/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)c(CCl)n2)nc1N1CCOCC1.

What is the InChIKey of 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine?

The InChIKey is DXAQAHSRQWTCDS-RZHLNGBRSA-N. The full InChI is InChI=1S/C23H21ClF4N6O.C22H22ClFN6O2/c24-11-20-19(31-16-3-1-2-15(10-16)23(26,27)28)5-4-17(32-20)12-29-14-21-30-13-18(25)22(33-21)34-6-8-35-9-7-34;1-31-22-19(27-16-4-2-3-15(23)11-16)6-5-17(28-22)12-25-14-20-26-13-18(24)21(29-20)30-7-9-32-10-8-30/h1-5,10,12-13,31H,6-9,11,14H2;2-6,11-13,27H,7-10,14H2,1H3/b29-12+;25-12+.

What are the key properties of 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine?

2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine has a molecular weight of 965.82 g/mol, XLogP of 8.84, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine is sourced from PubChem (CID 91159639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).