2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

C36H36FN7O — CID 164980010

About 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 164980010) has the molecular formula C36H36FN7O and a molecular weight of 601.73 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
• PubChem CID: 164980010
• Molecular Formula: C36H36FN7O
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.30
• IUPAC Name: 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
• SMILES: C=C(NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)c(C)c4)c(F)c3)[nH]c2c1
• InChI: InChI=1S/C36H36FN7O/c1-19(2)39-22(6)23-7-12-29-31(17-23)43-35(41-29)25-9-14-33(28(37)16-25)45-26-10-11-27(21(5)15-26)36-42-30-13-8-24(18-32(30)44-36)34(38)40-20(3)4/h7-20,39H,6H2,1-5H3,(H2,38,40)(H,41,43)(H,42,44)
• InChIKey: PONXSYVVRUMVMI-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 117.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 164980010) is 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is C=C(NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)c(C)c4)c(F)c3)[nH]c2c1.

What is the InChIKey of 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The InChIKey is PONXSYVVRUMVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O/c1-19(2)39-22(6)23-7-12-29-31(17-23)43-35(41-29)25-9-14-33(28(37)16-25)45-26-10-11-27(21(5)15-26)36-42-30-13-8-24(18-32(30)44-36)34(38)40-20(3)4/h7-20,39H,6H2,1-5H3,(H2,38,40)(H,41,43)(H,42,44).

What are the key properties of 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 601.73 g/mol, XLogP of 8.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 164980010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).