[2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate

C37H52FN7O4 — CID 166691393

About [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate

[2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate (PubChem CID 166691393) has the molecular formula C37H52FN7O4 and a molecular weight of 677.87 g/mol. Its IUPAC name is [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate.

Molecular Properties

• Compound Name: [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate
• PubChem CID: 166691393
• Molecular Formula: C37H52FN7O4
• Molecular Weight: 677.87 g/mol
• Exact Mass: 677.41
• IUPAC Name: [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate
• SMILES: C/C=c1\c(=C/CC)nc(N2CCC(N(C)c3nccc(=O)n3COC(=O)CCCNC(=O)CCCCCC)CC2)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C37H52FN7O4/c1-5-8-9-10-13-33(46)39-22-11-14-35(48)49-27-45-34(47)19-23-40-36(45)42(4)30-20-24-43(25-21-30)37-41-31(12-6-2)32(7-3)44(37)26-28-15-17-29(38)18-16-28/h7,12,15-19,23,30H,5-6,8-11,13-14,20-22,24-27H2,1-4H3,(H,39,46)/b31-12+,32-7+
• InChIKey: WZRXUAFFUZRLAF-OFOLGQRNSA-N
• XLogP: 4.09
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.87
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate?

The IUPAC name of [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate (CID 166691393) is [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate.

What is the SMILES notation for [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate?

The canonical SMILES for [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate is C/C=c1\c(=C/CC)nc(N2CCC(N(C)c3nccc(=O)n3COC(=O)CCCNC(=O)CCCCCC)CC2)n1Cc1ccc(F)cc1.

What is the InChIKey of [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate?

The InChIKey is WZRXUAFFUZRLAF-OFOLGQRNSA-N. The full InChI is InChI=1S/C37H52FN7O4/c1-5-8-9-10-13-33(46)39-22-11-14-35(48)49-27-45-34(47)19-23-40-36(45)42(4)30-20-24-43(25-21-30)37-41-31(12-6-2)32(7-3)44(37)26-28-15-17-29(38)18-16-28/h7,12,15-19,23,30H,5-6,8-11,13-14,20-22,24-27H2,1-4H3,(H,39,46)/b31-12+,32-7+.

What are the key properties of [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate?

[2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate has a molecular weight of 677.87 g/mol, XLogP of 4.09, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(4E,5E)-5-ethylidene-1-[(4-fluorophenyl)methyl]-4-propylideneimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 4-(heptanoylamino)butanoate is sourced from PubChem (CID 166691393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).