[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate

C37H50FN7O3 — CID 155014263

About [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate

[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate (PubChem CID 155014263) has the molecular formula C37H50FN7O3 and a molecular weight of 659.85 g/mol. Its IUPAC name is [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate.

Molecular Properties

• Compound Name: [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate
• PubChem CID: 155014263
• Molecular Formula: C37H50FN7O3
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.40
• IUPAC Name: [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C(C)C)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O)C(C)(C)C(C)C
• InChI: InChI=1S/C37H50FN7O3/c1-9-44(37(6,7)26(4)5)36(47)48-33(25(2)3)45-32(46)18-21-39-34(45)41(8)29-19-22-42(23-20-29)35-40-30-12-10-11-13-31(30)43(35)24-27-14-16-28(38)17-15-27/h10-18,21,25-26,29,33H,9,19-20,22-24H2,1-8H3
• InChIKey: GECOULIMEQOTJE-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 88.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate?

The IUPAC name of [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate (CID 155014263) is [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate.

What is the SMILES notation for [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate?

The canonical SMILES for [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate is CCN(C(=O)OC(C(C)C)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O)C(C)(C)C(C)C.

What is the InChIKey of [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate?

The InChIKey is GECOULIMEQOTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O3/c1-9-44(37(6,7)26(4)5)36(47)48-33(25(2)3)45-32(46)18-21-39-34(45)41(8)29-19-22-42(23-20-29)35-40-30-12-10-11-13-31(30)43(35)24-27-14-16-28(38)17-15-27/h10-18,21,25-26,29,33H,9,19-20,22-24H2,1-8H3.

What are the key properties of [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate?

[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate has a molecular weight of 659.85 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate is sourced from PubChem (CID 155014263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).