2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde

C24H31F3N8O2 — CID 87676207

About 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde

2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde (PubChem CID 87676207) has the molecular formula C24H31F3N8O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde
• PubChem CID: 87676207
• Molecular Formula: C24H31F3N8O2
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.25
• IUPAC Name: 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde
• SMILES: O=CC(NCCF)N1CCN(c2cc(N3CCOCC3)nc(C3(C(F)F)Nc4ccccc4N3)n2)CC1
• InChI: InChI=1S/C24H31F3N8O2/c25-5-6-28-21(16-36)34-9-7-33(8-10-34)19-15-20(35-11-13-37-14-12-35)30-23(29-19)24(22(26)27)31-17-3-1-2-4-18(17)32-24/h1-4,15-16,21-22,28,31-32H,5-14H2
• InChIKey: MUYZICICSOAZRN-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 97.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde?

The IUPAC name of 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde (CID 87676207) is 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde.

What is the SMILES notation for 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde?

The canonical SMILES for 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde is O=CC(NCCF)N1CCN(c2cc(N3CCOCC3)nc(C3(C(F)F)Nc4ccccc4N3)n2)CC1.

What is the InChIKey of 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde?

The InChIKey is MUYZICICSOAZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N8O2/c25-5-6-28-21(16-36)34-9-7-33(8-10-34)19-15-20(35-11-13-37-14-12-35)30-23(29-19)24(22(26)27)31-17-3-1-2-4-18(17)32-24/h1-4,15-16,21-22,28,31-32H,5-14H2.

What are the key properties of 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde?

2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde has a molecular weight of 520.56 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde is sourced from PubChem (CID 87676207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).