[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate

C35H45FN6O4 — CID 153290486

About [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate (PubChem CID 153290486) has the molecular formula C35H45FN6O4 and a molecular weight of 632.78 g/mol. Its IUPAC name is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate.

Molecular Properties

• Compound Name: [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate
• PubChem CID: 153290486
• Molecular Formula: C35H45FN6O4
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.35
• IUPAC Name: [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate
• SMILES: CCCCCCCCCOC(=O)OCOc1ccnc(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
• InChI: InChI=1S/C35H45FN6O4/c1-3-4-5-6-7-8-11-24-44-35(43)46-26-45-32-18-21-37-33(39-32)40(2)29-19-22-41(23-20-29)34-38-30-12-9-10-13-31(30)42(34)25-27-14-16-28(36)17-15-27/h9-10,12-18,21,29H,3-8,11,19-20,22-26H2,1-2H3
• InChIKey: HWLKYDZFUFPCRI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 94.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

The IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate (CID 153290486) is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate.

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

The canonical SMILES for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate is CCCCCCCCCOC(=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 nonyl carbonate?

The InChIKey is HWLKYDZFUFPCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN6O4/c1-3-4-5-6-7-8-11-24-44-35(43)46-26-45-32-18-21-37-33(39-32)40(2)29-19-22-41(23-20-29)34-38-30-12-9-10-13-31(30)42(34)25-27-14-16-28(36)17-15-27/h9-10,12-18,21,29H,3-8,11,19-20,22-26H2,1-2H3.

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

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl nonyl carbonate has a molecular weight of 632.78 g/mol, XLogP of 7.36, 16 rotatable bonds, 0 hydrogen bond donors, and 10 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 nonyl carbonate is sourced from PubChem (CID 153290486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).