3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal

C29H38F3N7O2 — CID 153225514

About 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal

3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal (PubChem CID 153225514) has the molecular formula C29H38F3N7O2 and a molecular weight of 573.66 g/mol. Its IUPAC name is 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal.

Molecular Properties

• Compound Name: 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal
• PubChem CID: 153225514
• Molecular Formula: C29H38F3N7O2
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.30
• IUPAC Name: 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal
• SMILES: CC(F)CN(CCC=O)C1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C29H38F3N7O2/c1-20(30)19-38(11-4-14-40)22-9-7-21(8-10-22)18-33-29-35-25(37-12-15-41-16-13-37)17-26(36-29)39-24-6-3-2-5-23(24)34-28(39)27(31)32/h2-3,5-6,14,17,20-22,27H,4,7-13,15-16,18-19H2,1H3,(H,33,35,36)
• InChIKey: WONCYENUAQGLGH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal?

The IUPAC name of 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal (CID 153225514) is 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal.

What is the SMILES notation for 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal?

The canonical SMILES for 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal is CC(F)CN(CCC=O)C1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal?

The InChIKey is WONCYENUAQGLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O2/c1-20(30)19-38(11-4-14-40)22-9-7-21(8-10-22)18-33-29-35-25(37-12-15-41-16-13-37)17-26(36-29)39-24-6-3-2-5-23(24)34-28(39)27(31)32/h2-3,5-6,14,17,20-22,27H,4,7-13,15-16,18-19H2,1H3,(H,33,35,36).

What are the key properties of 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal?

3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal has a molecular weight of 573.66 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal is sourced from PubChem (CID 153225514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).