[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate

C33H41FN8O4 — CID 58097050

About [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate (PubChem CID 58097050) has the molecular formula C33H41FN8O4 and a molecular weight of 632.74 g/mol. Its IUPAC name is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
• PubChem CID: 58097050
• Molecular Formula: C33H41FN8O4
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.32
• IUPAC Name: [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
• SMILES: CC(C)CC(N)C(=O)NCC(=O)OCOc1ccnc(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
• InChI: InChI=1S/C33H41FN8O4/c1-22(2)18-26(35)31(44)37-19-30(43)46-21-45-29-12-15-36-32(39-29)40(3)25-13-16-41(17-14-25)33-38-27-6-4-5-7-28(27)42(33)20-23-8-10-24(34)11-9-23/h4-12,15,22,25-26H,13-14,16-21,35H2,1-3H3,(H,37,44)
• InChIKey: PSANYYMLTVETOB-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 140.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?

The IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate (CID 58097050) is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate.

What is the SMILES notation for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?

The canonical SMILES for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate is CC(C)CC(N)C(=O)NCC(=O)OCOc1ccnc(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.

What is the InChIKey of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?

The InChIKey is PSANYYMLTVETOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O4/c1-22(2)18-26(35)31(44)37-19-30(43)46-21-45-29-12-15-36-32(39-29)40(3)25-13-16-41(17-14-25)33-38-27-6-4-5-7-28(27)42(33)20-23-8-10-24(34)11-9-23/h4-12,15,22,25-26H,13-14,16-21,35H2,1-3H3,(H,37,44).

What are the key properties of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate has a molecular weight of 632.74 g/mol, XLogP of 3.49, 13 rotatable bonds, 2 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]pyrimidin-4-yl]oxymethyl 2-[(2-amino-4-methylpentanoyl)amino]acetate is sourced from PubChem (CID 58097050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).