3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide

C54H51ClF6IN12O6- — CID 161051415

About 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide

3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide (PubChem CID 161051415) has the molecular formula C54H51ClF6IN12O6- and a molecular weight of 1240.42 g/mol. Its IUPAC name is 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide.

Molecular Properties

• Compound Name: 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide
• PubChem CID: 161051415
• Molecular Formula: C54H51ClF6IN12O6-
• Molecular Weight: 1240.42 g/mol
• Exact Mass: 1239.27
• IUPAC Name: 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide
• SMILES: C1COCCN1.COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(Cl)cc34)c2)cc1C(F)(F)F.COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCOCC5)cc34)c2)cc1C(F)(F)F.[I-]
• InChI: InChI=1S/C27H25F3N6O3.C23H17ClF3N5O2.C4H9NO.HI/c1-16-3-4-17(26(37)34-18-5-6-23(38-2)20(12-18)27(28,29)30)11-21(16)35-25-19-13-24(36-7-9-39-10-8-36)31-14-22(19)32-15-33-25;1-12-3-4-13(22(33)31-14-5-6-19(34-2)16(8-14)23(25,26)27)7-17(12)32-21-15-9-20(24)28-10-18(15)29-11-30-21;1-3-6-4-2-5-1;/h3-6,11-15H,7-10H2,1-2H3,(H,34,37)(H,32,33,35);3-11H,1-2H3,(H,31,33)(H,29,30,32);5H,1-4H2;1H/p-1
• InChIKey: DIRJLKAZRCKVCJ-UHFFFAOYSA-M
• XLogP: 7.81
• TPSA: 211.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.42
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide?

The IUPAC name of 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide (CID 161051415) is 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide.

What is the SMILES notation for 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide?

The canonical SMILES for 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide is C1COCCN1.COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(Cl)cc34)c2)cc1C(F)(F)F.COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCOCC5)cc34)c2)cc1C(F)(F)F.[I-].

What is the InChIKey of 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide?

The InChIKey is DIRJLKAZRCKVCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25F3N6O3.C23H17ClF3N5O2.C4H9NO.HI/c1-16-3-4-17(26(37)34-18-5-6-23(38-2)20(12-18)27(28,29)30)11-21(16)35-25-19-13-24(36-7-9-39-10-8-36)31-14-22(19)32-15-33-25;1-12-3-4-13(22(33)31-14-5-6-19(34-2)16(8-14)23(25,26)27)7-17(12)32-21-15-9-20(24)28-10-18(15)29-11-30-21;1-3-6-4-2-5-1;/h3-6,11-15H,7-10H2,1-2H3,(H,34,37)(H,32,33,35);3-11H,1-2H3,(H,31,33)(H,29,30,32);5H,1-4H2;1H/p-1.

What are the key properties of 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide?

3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide has a molecular weight of 1240.42 g/mol, XLogP of 7.81, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]benzamide;morpholine;iodide is sourced from PubChem (CID 161051415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).