2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine

C30H32FN9O — CID 127041909

About 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine

2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 127041909) has the molecular formula C30H32FN9O and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 127041909
• Molecular Formula: C30H32FN9O
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: Cc1nc2ccc(Nc3nc(NCCN4CCOCC4)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1
• InChI: InChI=1S/C30H32FN9O/c1-21-33-26-12-11-25(19-27(26)40(21)20-22-5-3-2-4-6-22)35-30-37-28(32-13-14-39-15-17-41-18-16-39)36-29(38-30)34-24-9-7-23(31)8-10-24/h2-12,19H,13-18,20H2,1H3,(H3,32,34,35,36,37,38)
• InChIKey: AJICNWHLWLMLAC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 105.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine (CID 127041909) is 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine is Cc1nc2ccc(Nc3nc(NCCN4CCOCC4)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1.

What is the InChIKey of 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is AJICNWHLWLMLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN9O/c1-21-33-26-12-11-25(19-27(26)40(21)20-22-5-3-2-4-6-22)35-30-37-28(32-13-14-39-15-17-41-18-16-39)36-29(38-30)34-24-9-7-23(31)8-10-24/h2-12,19H,13-18,20H2,1H3,(H3,32,34,35,36,37,38).

What are the key properties of 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?

2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 553.65 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-benzyl-2-methylbenzimidazol-5-yl)-4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 127041909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).