4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine

C26H25Cl2N7O3 — CID 156730481

About 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine

4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine (PubChem CID 156730481) has the molecular formula C26H25Cl2N7O3 and a molecular weight of 554.44 g/mol. Its IUPAC name is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine
• PubChem CID: 156730481
• Molecular Formula: C26H25Cl2N7O3
• Molecular Weight: 554.44 g/mol
• Exact Mass: 553.14
• IUPAC Name: 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine
• SMILES: COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)c1Cl
• InChI: InChI=1S/C26H25Cl2N7O3/c1-36-19-14-20(37-2)22(28)23(21(19)27)33-24-18(4-3-9-29-24)25-30-15-31-26(34-25)32-16-5-7-17(8-6-16)35-10-12-38-13-11-35/h3-9,14-15H,10-13H2,1-2H3,(H,29,33)(H,30,31,32,34)
• InChIKey: UKBBVTHWEXMNFM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 106.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine (CID 156730481) is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)c1Cl.

What is the InChIKey of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine?

The InChIKey is UKBBVTHWEXMNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N7O3/c1-36-19-14-20(37-2)22(28)23(21(19)27)33-24-18(4-3-9-29-24)25-30-15-31-26(34-25)32-16-5-7-17(8-6-16)35-10-12-38-13-11-35/h3-9,14-15H,10-13H2,1-2H3,(H,29,33)(H,30,31,32,34).

What are the key properties of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine?

4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 554.44 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 156730481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).