2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine

C21H27F2N9O4S — CID 46917572

About 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine

2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine (PubChem CID 46917572) has the molecular formula C21H27F2N9O4S and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine
• PubChem CID: 46917572
• Molecular Formula: C21H27F2N9O4S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine
• SMILES: COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
• InChI: InChI=1S/C21H27F2N9O4S/c1-35-15-12-13(24)11-14-16(15)25-18(17(22)23)32(14)21-27-19(26-20(28-21)30-7-9-36-10-8-30)29-3-5-31(6-4-29)37(2,33)34/h11-12,17H,3-10,24H2,1-2H3
• InChIKey: GXTGZRUTVFCLBS-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 144.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine?

The IUPAC name of 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine (CID 46917572) is 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine.

What is the SMILES notation for 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine?

The canonical SMILES for 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine is COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1.

What is the InChIKey of 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine?

The InChIKey is GXTGZRUTVFCLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N9O4S/c1-35-15-12-13(24)11-14-16(15)25-18(17(22)23)32(14)21-27-19(26-20(28-21)30-7-9-36-10-8-30)29-3-5-31(6-4-29)37(2,33)34/h11-12,17H,3-10,24H2,1-2H3.

What are the key properties of 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine?

2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine has a molecular weight of 539.57 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-7-methoxy-3-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-amine is sourced from PubChem (CID 46917572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).