[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate

C32H37FN8O4 — CID 58096514

About [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate (PubChem CID 58096514) has the molecular formula C32H37FN8O4 and a molecular weight of 616.70 g/mol. Its IUPAC name is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate
• PubChem CID: 58096514
• Molecular Formula: C32H37FN8O4
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.29
• IUPAC Name: [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate
• SMILES: CN(c1nccc(=O)n1COC(=O)C1CCCN1C(=O)CN)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H37FN8O4/c1-37(31-35-15-12-28(42)41(31)21-45-30(44)27-7-4-16-39(27)29(43)19-34)24-13-17-38(18-14-24)32-36-25-5-2-3-6-26(25)40(32)20-22-8-10-23(33)11-9-22/h2-3,5-6,8-12,15,24,27H,4,7,13-14,16-21,34H2,1H3
• InChIKey: NFFHIDRHVNELEJ-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 131.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate?

The IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate (CID 58096514) is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate is CN(c1nccc(=O)n1COC(=O)C1CCCN1C(=O)CN)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.

What is the InChIKey of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate?

The InChIKey is NFFHIDRHVNELEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O4/c1-37(31-35-15-12-28(42)41(31)21-45-30(44)27-7-4-16-39(27)29(43)19-34)24-13-17-38(18-14-24)32-36-25-5-2-3-6-26(25)40(32)20-22-8-10-23(33)11-9-22/h2-3,5-6,8-12,15,24,27H,4,7,13-14,16-21,34H2,1H3.

What are the key properties of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate?

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate has a molecular weight of 616.70 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58096514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).