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

C36H36FN7O2 — CID 164980011

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

2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-3-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 164980011) has the molecular formula C36H36FN7O2 and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• PubChem CID: 164980011
• Molecular Formula: C36H36FN7O2
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.29
• IUPAC Name: 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-3-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(C(=C)NC(C)C)cc6[nH]5)cc4F)c(OC)c3)[nH]c2c1
• InChI: InChI=1S/C36H36FN7O2/c1-19(2)39-21(5)22-7-11-27-29(16-22)43-35(41-27)24-9-13-31(26(37)15-24)46-32-14-10-25(18-33(32)45-6)36-42-28-12-8-23(17-30(28)44-36)34(38)40-20(3)4/h7-20,39H,5H2,1-4,6H3,(H2,38,40)(H,41,43)(H,42,44)
• InChIKey: KGHHRFSAXBELEF-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 123.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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]-3-methoxyphenyl]-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]-3-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 164980011) is 2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-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]-3-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide is [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(C(=C)NC(C)C)cc6[nH]5)cc4F)c(OC)c3)[nH]c2c1.

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

The InChIKey is KGHHRFSAXBELEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O2/c1-19(2)39-21(5)22-7-11-27-29(16-22)43-35(41-27)24-9-13-31(26(37)15-24)46-32-14-10-25(18-33(32)45-6)36-42-28-12-8-23(17-30(28)44-36)34(38)40-20(3)4/h7-20,39H,5H2,1-4,6H3,(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]-3-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-3-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 617.73 g/mol, XLogP of 8.01, 10 rotatable bonds, 5 hydrogen bond donors, and 6 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]-3-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 164980011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).