(4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone

C27H28F2N8O2 — CID 24849677

About (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone

(4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 24849677) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 24849677
• Molecular Formula: C27H28F2N8O2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.23
• IUPAC Name: (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Nc1ccc(C(=O)N2CCN(c3cc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1
• InChI: InChI=1S/C27H28F2N8O2/c28-24(29)25-31-20-3-1-2-4-21(20)37(25)27-32-22(17-23(33-27)35-13-15-39-16-14-35)34-9-11-36(12-10-34)26(38)18-5-7-19(30)8-6-18/h1-8,17,24H,9-16,30H2
• InChIKey: XDSRLNPAAOSLHF-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 105.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 24849677) is (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone is Nc1ccc(C(=O)N2CCN(c3cc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1.

What is the InChIKey of (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is XDSRLNPAAOSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c28-24(29)25-31-20-3-1-2-4-21(20)37(25)27-32-22(17-23(33-27)35-13-15-39-16-14-35)34-9-11-36(12-10-34)26(38)18-5-7-19(30)8-6-18/h1-8,17,24H,9-16,30H2.

What are the key properties of (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone?

(4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 534.57 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 24849677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).